Crystallography Open Database

Information card for entry 2104957

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Structure parameters

Common name	Bianthrone
Formula	C28 H16 O2
Calculated formula	C28 H16 O2
SMILES	O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2
Title of publication	The effect of pressure on the crystal structure of bianthrone
Authors of publication	Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	3
Pages of publication	226 - 237
a	9.7854 ± 0.0007 Å
b	7.2988 ± 0.0011 Å
c	11.3074 ± 0.0007 Å
α	90°
β	110.028 ± 0.004°
γ	90°
Cell volume	758.75 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for all reflections	0.0553
Weighted residual factors for significantly intense reflections	0.0442
Weighted residual factors for all reflections included in the refinement	0.0442
Goodness-of-fit parameter for all reflections included in the refinement	1.0722
Diffraction radiation wavelength	0.4792 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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