Crystallography Open Database

Information card for entry 7241313

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Structure parameters

Formula	C11 H8 Br N5
Calculated formula	C11 H8 Br N5
SMILES	Brc1c(c2cccc3c(nnn23)C)ncnc1
Title of publication	A C(π-hole)···Cl-Zn tetrel interaction driving a metal-organic supramolecular assembly
Authors of publication	Ramirez de Arellano, Carmen; Adam, Rosa; Ballesteros-Garrido, Rafael; Abarca, Belén; Ballesteros, Rafael; Alkorta, Ibon; Elguero, Jose; Escrivá, Emilio
Journal of publication	CrystEngComm
Year of publication	2020
a	7.4811 ± 0.0003 Å
b	7.2879 ± 0.0003 Å
c	19.9293 ± 0.0012 Å
α	90°
β	98.283 ± 0.005°
γ	90°
Cell volume	1075.24 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1007
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
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.	7241313.cif
256785	2020-09-26	cif/ Adding structures of 7241313, 7241314 via cif-deposit CGI script.	7241313.cif