Crystallography Open Database

Information card for entry 7240584

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Structure parameters

Formula	C19 H12 N4 O4 Se
Calculated formula	C19 H12 N4 O4 Se
SMILES	[Se]1N(c2cc(N(=O)=O)c(NC(=O)c3ncccc3)cc2)C(=O)c2c1cccc2
Title of publication	Thermal conversion of a pyridine solvate to a de-solvate facilitated by rearrangement of chalcogen bonds. The solvate and non-solvate structures of N-(2-nitro-4-(3-oxobenzo[d][1,2]selenazol-2(3H)-yl)phenyl)picolinamide
Authors of publication	Fellowes, Thomas; van Koeverden, Martin P.; White, Jonathan
Journal of publication	CrystEngComm
Year of publication	2020
a	12.652 ± 0.003 Å
b	7.525 ± 0.0015 Å
c	34.367 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3272 ± 1.2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.1802
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.82656 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240584.cif
252419	2020-05-28	cif/ Adding structures of 7240583, 7240584 via cif-deposit CGI script.	7240584.cif