Crystallography Open Database

Information card for entry 2232312

Preview

Coordinates	2232312.cif
Structure factors	2232312.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4,10,16,22-Tetrakis(2-chloroacetoxy)-6,12,18,24-tetramethoxy- 2,8,14,20-tetrapentylresorcin[4]arene
Formula	C60 H76 Cl4 O12
Calculated formula	C60 H76 Cl4 O12
SMILES	CCCCC[C@@H]1c2cc(c(cc2OC)OC(=O)CCl)[C@H](CCCCC)c2cc(c(cc2OC)OC(=O)CCl)[C@@H](c2cc([C@@H](c3cc1c(OC(=O)CCl)cc3OC)CCCCC)c(OC(=O)CCl)cc2OC)CCCCC.CCCCC[C@H]1c2cc(c(cc2OC)OC(=O)CCl)[C@@H](CCCCC)c2cc(c(cc2OC)OC(=O)CCl)[C@H](c2cc([C@H](c3cc1c(OC(=O)CCl)cc3OC)CCCCC)c(OC(=O)CCl)cc2OC)CCCCC
Title of publication	4,10,16,22-Tetrakis(2-chloroacetoxy)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylresorcin[4]arene
Authors of publication	Pansuriya, Pramod B.; Friedrich, Holger B.; Maguire, Glenn E. M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	o2907
a	12.419 ± 0.0005 Å
b	26.1925 ± 0.0011 Å
c	19.1638 ± 0.0008 Å
α	90°
β	107.407 ± 0.001°
γ	90°
Cell volume	5948.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1073
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1986
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181245 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/23.	2232312.cif 2232312.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2232312.cif 2232312.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232312.cif 2232312.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.	2232312.cif 2232312.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232312.cif 2232312.hkl
30967	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2232312 via cif-deposit CGI script.	2232312.cif