Crystallography Open Database

Information card for entry 1542895

Preview

Coordinates	1542895.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	YR5
Formula	C34.5 H21.5 Cl1.5 N2 O P
Calculated formula	C34.5 H21.5 Cl1.5 N2 O P
Title of publication	[d]-Carbon‒carbon double bond engineering in diazaphosphepines: a pathway to modulate the chemical and electronic structures of heteropines
Authors of publication	Ren, Yi; Sezen, Melda; Guo, Fang; Jäkle, Frieder; Loo, Yueh-Lin
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4211
a	11.925 ± 0.005 Å
b	12.375 ± 0.006 Å
c	18.662 ± 0.009 Å
α	87.764 ± 0.014°
β	76.46 ± 0.009°
γ	83.562 ± 0.01°
Cell volume	2660 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185117 (current)	2016-08-07	cif/ Updating files of 1542894, 1542895, 1542896, 1542897, 1542898 Original log message: Adding full bibliography for 1542894--1542898.cif.	1542895.cif
178285	2016-03-18	cif/ Adding structures of 1542894, 1542895, 1542896, 1542897, 1542898 via cif-deposit CGI script.	1542895.cif