Crystallography Open Database

Information card for entry 4517229

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Structure parameters

Common name	phosphangulene oxide
Chemical name	4,8,12-Trioxa-12c-oxophospha-4,8,12,12c-tetrahydrodibenzo(cd,mn)pyrene
Formula	C18 H9 O4 P
Calculated formula	C18 H9 O4 P
SMILES	P12(=O)c3c4Oc5c2c(Oc2c1c(Oc3ccc4)ccc2)ccc5
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	11.6101 ± 0.0003 Å
b	16.6814 ± 0.0005 Å
c	28.2286 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5467.1 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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

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