Crystallography Open Database

Information card for entry 4512422

Preview

Coordinates	4512422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H59 N10 O19
Calculated formula	C77 H59 N10 O19
Title of publication	Cocrystals and Salts of Pyridine-3,5-bis(1-methyl-benzimidazole-2-yl) with Pyromellitic Acid: Aromatic Guest Inclusion and Separation via Benzimidazole‒Carboxylic Acid Heterosynthon
Authors of publication	Dey, Avishek; Bera, Saibal; Biradha, Kumar
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	1
Pages of publication	318
a	10.625 ± 0.003 Å
b	11.428 ± 0.003 Å
c	14.773 ± 0.004 Å
α	97.149 ± 0.008°
β	96.088 ± 0.007°
γ	110.626 ± 0.007°
Cell volume	1643.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.078
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1889
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.431
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
179671 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24.	4512422.cif
130465	2015-02-04	cif/ Updating files of 4512417, 4512418, 4512419, 4512420, 4512421, 4512422 Original log message: Adding full bibliography for 4512417--4512422.cif.	4512422.cif
127820	2014-11-22	cif/ Adding structures of 4512417, 4512418, 4512419, 4512420, 4512421, 4512422 via cif-deposit CGI script.	4512422.cif