Crystallography Open Database

Information card for entry 1563363

Preview

Coordinates	1563363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H7 Cl2 N4 O2
Calculated formula	C15 H7 Cl2 N4 O2
SMILES	ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.[n+]1(ccc(cc1)C#N)C
Title of publication	Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure
Authors of publication	Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka
Journal of publication	IUCrJ
Year of publication	2021
Journal volume	8
Journal issue	4
a	6.8717 ± 0.0001 Å
b	10.105 ± 0.0001 Å
c	20.5512 ± 0.0002 Å
α	90°
β	94.688 ± 0.001°
γ	90°
Cell volume	1422.27 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0414
Weighted residual factors for all reflections included in the refinement	0.0463
Goodness-of-fit parameter for all reflections included in the refinement	0.832
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
288248 (current)	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	1563363.cif
266414	2021-06-12	cif/ Adding structures of 1563356, 1563357, 1563358, 1563359, 1563360, 1563361, 1563362, 1563363, 1563364, 1563365, 1563366, 1563367, 1563368, 1563369, 1563370, 1563371, 1563372, 1563373 via cif-deposit CGI script.	1563363.cif