Crystallography Open Database

Information card for entry 4517231

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Structure parameters

Chemical name	phosphangulene oxide : phosphangulene 0.50:0.50
Formula	C18 H9 O3.5 P
Calculated formula	C18 H9 O3.504 P
Title of publication	Foiling Normal Patterns of Crystallization by Design. Polymorphism of Phosphangulene Chalcogenides
Authors of publication	Alice Heskia; Thierry Maris; James D. Wuest
Journal of publication	Cryst. Growth & Design
Year of publication	2019
Journal volume	19
Pages of publication	5390 - 5406
a	12.0382 ± 0.0008 Å
b	7.4286 ± 0.0005 Å
c	29.694 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2655.4 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.162
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
245439 (current)	2019-12-20	cif/ hkl/ Adding structures of 4517231 via cif-deposit CGI script.	4517231.cif 4517231.hkl