Crystallography Open Database

Information card for entry 2227486

Preview

Coordinates	2227486.cif
Structure factors	2227486.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	3,10-<i>C</i>-<i>meso</i>-3,5,7,7,10,12,14,14-Octamethyl-4,11-diaza-1,8- diazoniacyclotetradecane bis(perchlorate)
Formula	C18 H42 Cl2 N4 O8
Calculated formula	C18 H42 Cl2 N4 O8
SMILES	Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[NH2+]1C[C@H](N[C@H](C)CC([NH2+]C[C@@H](N[C@H](C)CC1(C)C)C)(C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[NH2+]1C[C@@H](N[C@@H](C)CC([NH2+]C[C@H](N[C@@H](C)CC1(C)C)C)(C)C)C
Title of publication	3,10-<i>C</i>-<i>meso</i>-3,5,7,7,10,12,14,14-Octamethyl-4,11-diaza-1,8-diazoniacyclotetradecane bis(perchlorate)
Authors of publication	Roy, Tapashi G.; Hazari, Saroj K. S.; Barua, Kanak K.; Palit, Provi; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	9
Pages of publication	o2196 - o2197
a	8.868 ± 0.002 Å
b	16.297 ± 0.003 Å
c	17.754 ± 0.005 Å
α	90°
β	102.088 ± 0.005°
γ	90°
Cell volume	2508.9 ± 1 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.223
Weighted residual factors for all reflections included in the refinement	0.24
Goodness-of-fit parameter for all reflections included in the refinement	1.19
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181195 (current)	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 2/22/74.	2227486.cif 2227486.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.	2227486.cif 2227486.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227486.cif 2227486.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.	2227486.cif 2227486.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227486.cif 2227486.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227486.cif 2227486.hkl
4523	2010-12-17	../uploads/cif-deposit/cod/cif Adding structures of 2227486 via cif-deposit CGI script.	2227486.cif