Crystallography Open Database

Information card for entry 1542898

Preview

Coordinates	1542898.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	YR6
Formula	C27 H18 N3 O3 P
Calculated formula	C27 H18 N3 O3 P
SMILES	P1(=O)(n2c3ccccc3cc2C2=C(C(=O)N(C2=O)C)c2n1c1ccccc1c2)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	10.2381 ± 0.0006 Å
b	13.0126 ± 0.0008 Å
c	17.4162 ± 0.0011 Å
α	89.311 ± 0.002°
β	88.175 ± 0.002°
γ	67.825 ± 0.001°
Cell volume	2147.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1542898.cif
185117	2016-08-07	cif/ Updating files of 1542894, 1542895, 1542896, 1542897, 1542898 Original log message: Adding full bibliography for 1542894--1542898.cif.	1542898.cif
178285	2016-03-18	cif/ Adding structures of 1542894, 1542895, 1542896, 1542897, 1542898 via cif-deposit CGI script.	1542898.cif