Crystallography Open Database

Information card for entry 7117034

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Structure parameters

Formula	C21 H20 Br N4 P
Calculated formula	C21 H20 Br N4 P
SMILES	P1=C2N(C=CN2Cn2cc[n+](c12)Cc1ccccc1)Cc1ccccc1.[Br-]
Title of publication	Remarkably stable chelating bis-N-heterocyclic carbene adducts of phosphorus(I) cations
Authors of publication	Justin F. Binder; Ala'aeddeen Swidan; Martin Tang; Jennifer H. Nguyen; Charles L. B. Macdonald
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	7741
a	12.2417 ± 0.001 Å
b	4.8288 ± 0.0004 Å
c	33.91 ± 0.003 Å
α	90°
β	98.281 ± 0.003°
γ	90°
Cell volume	1983.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0537
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117034.cif
180284	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70.	7117034.cif
135334	2015-04-23	cif/ Adding structures of 7117033, 7117034, 7117035, 7117036, 7117037, 7117038 via cif-deposit CGI script.	7117034.cif