Crystallography Open Database

Information card for entry 2225075

Preview

Coordinates	2225075.cif
Structure factors	2225075.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	25,26,27,28-Tetrapropoxycalix[4]arene-5,17-dicarbonitrile
Formula	C42 H46 N2 O4
Calculated formula	C42 H46 N2 O4
SMILES	CCCOc1c2cccc1Cc1cc(C#N)cc(c1OCCC)Cc1c(c(Cc3c(c(C2)cc(C#N)c3)OCCC)ccc1)OCCC
Title of publication	25,26,27,28-Tetrapropoxycalix[4]arene-5,17-dicarbonitrile
Authors of publication	Budka, Jan; Eigner, Václav; Holakovský, Roman; Kovaříček, Petr; Loužilová, Tereza
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	2
Pages of publication	o419 - o420
a	19.398 ± 0.004 Å
b	10.6491 ± 0.0012 Å
c	34.391 ± 0.002 Å
α	90°
β	93.987 ± 0.01°
γ	90°
Cell volume	7087 ± 1.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.145
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for all reflections	0.0893
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.0988
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301805 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure.	2225075.cif 2225075.hkl
181171	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/50.	2225075.cif 2225075.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2225075.cif 2225075.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2225075.cif 2225075.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2225075.cif 2225075.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2225075.cif 2225075.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225075.cif 2225075.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2225075.cif 2225075.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2225075.cif 2225075.hkl
1024	2010-03-05	hkl/2/ Depositing Fobs data for the coordinates from the IUCr 2010 February publications' deposition.	2225075.cif 2225075.hkl
1021	2010-03-05	cif/2/ Adding CIFs after IUCr 2010 February data processing.	2225075.cif