Crystallography Open Database

Information card for entry 4348424

Preview

Coordinates	4348424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Br N4 P
Calculated formula	C18 H20 Br N4 P
SMILES	P(c1n(c2c([n+]1C)cccc2)C)=C1N(c2c(N1C)cccc2)C.[Br-]
Title of publication	Convenient Preparation and Detailed Analysis of a Series of NHC-Stabilized Phosphorus(I) Dyes and Their Derivatives.
Authors of publication	Macdonald, Charles L. B.; Binder, Justin F.; Swidan, Ala'aeddeen; Nguyen, Jennifer H.; Kosnik, Stephanie C.; Ellis, Bobby D.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	14
Pages of publication	7152 - 7166
a	20.0956 ± 0.0007 Å
b	20.0956 ± 0.0007 Å
c	18.3456 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	7408.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	110
Hermann-Mauguin space group symbol	I 41 c d
Hall space group symbol	I 4bw -2c
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.0535
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
232909 (current)	2019-11-23	cif/ Adding structures of 4348424 via cif-deposit CGI script.	4348424.cif