Crystallography Open Database

Information card for entry 2105747

Preview

Coordinates	2105747.cif
Original IUCr paper	HTML

Structure parameters

Formula	C56 H62 N12 O8
Calculated formula	C56 H62 N12 O8
SMILES	n1ccc(cc1)/C=N/N=C/c1ccncc1.n1ccc(cc1)/C=N/N=C/c1ccncc1.n1ccc(cc1)/C=N/N=C/c1ccncc1.OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O.OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O
Title of publication	Binary co-crystals of the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid
Authors of publication	Bisht, Kamal Kumar; Patel, Priyank; Rachuri, Yadagiri; Eringathodi, Suresh
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	63 - 71
a	9.9568 ± 0.0017 Å
b	12.914 ± 0.002 Å
c	20.203 ± 0.004 Å
α	90°
β	95.734 ± 0.003°
γ	90°
Cell volume	2584.7 ± 0.8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105747.cif
104717	2014-03-11	cif/ hkl/ Adding structures of 2105746, 2105747, 2105748 via cif-deposit CGI script.	2105747.cif