Crystallography Open Database

Information card for entry 7051919

7051918 << 7051919 >> 7051920

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Coordinates	7051919.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cis,cis-1,3,5-cyclohexanetricarboxylic acid - 1,2-bis(4-pyridyl)ethane - 1-bromo-1,2-bis(4-pyridyl)ethylene - 1,2-dibromo-1,2-bis(4-pyridyl)ethane
Formula	C27 H29 Br1.18 N3 O6
Calculated formula	C27 H29 Br1.182 N3 O6
Title of publication	Ternary and quaternary co-crystals of 1,3-cis,5-cis-cyclohexanetricarboxylic acid and 4,4′-bipyridines
Authors of publication	Bhogala, Balakrishna R.; Nangia, Ashwini
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	5
Pages of publication	800
a	11.328 ± 0.003 Å
b	11.837 ± 0.003 Å
c	20.015 ± 0.005 Å
α	90°
β	94.448 ± 0.004°
γ	90°
Cell volume	2675.7 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1565
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1816
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180073 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19.	7051919.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051919.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051919.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7051919.cif