Crystallography Open Database

Information card for entry 1547676

Preview

Coordinates	1547676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cl2 O P
Calculated formula	C26 H21 Cl2 O P
SMILES	ClC1=C([P+](c2ccccc2)(c2ccccc2)c2ccccc12)c1ccccc1.[Cl-].O
Title of publication	Planar Polycyclic Oxaphosphoranes Incorporating a Benzophosphole Unit.
Authors of publication	Zhao, Xu; Gan, Zhenjie; Hu, Chaopeng; Duan, Zheng; Mathey, François
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	21
Pages of publication	5814 - 5817
a	9.6822 ± 0.0006 Å
b	10.6345 ± 0.0005 Å
c	11.7489 ± 0.0008 Å
α	97.498 ± 0.005°
β	106.46 ± 0.006°
γ	93.254 ± 0.005°
Cell volume	1144.63 ± 0.13 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 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	0.0578
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202862 (current)	2017-11-07	cif/ Updating files of 1547674, 1547675, 1547676, 1547677 Original log message: Adding full bibliography for 1547674--1547677.cif.	1547676.cif
202006	2017-10-14	cif/ Adding structures of 1547676 via cif-deposit CGI script.	1547676.cif