Crystallography Open Database

Information card for entry 4508102

Preview

Coordinates	4508102.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CBTA.BPE-Form-II
Chemical name	cyclobutane-1,2,3,4-tetracarboxylic acid, (E)-1,2-di(pyridin-4-yl)ethene complex polymorph II
Formula	C32 H28 N4 O8
Calculated formula	C32 H28 N4 O8
Title of publication	Interaction Dependence and Similarity in Thermal Expansion of a Dimorphic 1D Hydrogen-Bonded Organic Complex
Authors of publication	Bhattacharya, Suman; Saha, Binoy K.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3299
a	7.4898 ± 0.0003 Å
b	11.3144 ± 0.0007 Å
c	18.0141 ± 0.001 Å
α	74.261 ± 0.005°
β	89.423 ± 0.004°
γ	71.923 ± 0.005°
Cell volume	1392.21 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1185
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.218
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179617 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81.	4508102.cif
87809	2013-08-27	cif/ Adding structures of 4508091, 4508092, 4508093, 4508094, 4508095, 4508096, 4508097, 4508098, 4508099, 4508100, 4508101, 4508102 via cif-deposit CGI script.	4508102.cif