Crystallography Open Database

Information card for entry 1549881

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Structure parameters

Formula	C13 H8 Br N O Se
Calculated formula	C13 H8 Br N O Se
SMILES	[Se]1N(c2ccccc2Br)C(=O)c2c1cccc2
Title of publication	Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br···π interaction in an ebselen derivative <i>via</i> experimental and theoretical electron-density analysis
Authors of publication	Shukla, Rahul; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Balkrishna, Shah Jaimin; Kumar, Sangit; Chopra, Deepak
Journal of publication	IUCrJ
Year of publication	2018
Journal volume	5
Journal issue	5
Pages of publication	647 - 653
a	7.6043 ± 0.0007 Å
b	13.4161 ± 0.0013 Å
c	11.8847 ± 0.0011 Å
α	90°
β	103.676 ± 0.003°
γ	90°
Cell volume	1178.1 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0162
Residual factor for significantly intense reflections	0.0162
Weighted residual factors for significantly intense reflections	0.0343
Weighted residual factors for all reflections included in the refinement	0.0343
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549881.cif
210481	2018-09-06	cif/ Adding structures of 1549881 via cif-deposit CGI script.	1549881.cif