Crystallography Open Database

Information card for entry 1542896

Preview

Coordinates	1542896.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	YR4
Formula	C28 H17 N4 P S
Calculated formula	C28 H17 N4 P S
SMILES	s1nc2cc3c4n(c5ccccc5c4)P(n4c(cc5ccccc45)c3cc2n1)c1ccccc1
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	17.008 ± 0.008 Å
b	32.243 ± 0.012 Å
c	7.688 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4216 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
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.	1542896.cif
178285	2016-03-18	cif/ Adding structures of 1542894, 1542895, 1542896, 1542897, 1542898 via cif-deposit CGI script.	1542896.cif