Crystallography Open Database

Information card for entry 7206739

7206738 << 7206739 >> 7206740

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Structure parameters

Common name	4-amino-benzophenone
Formula	C13 H11 N O
Calculated formula	C13 H11 N O
SMILES	C(=O)(c1ccccc1)c1ccc(N)cc1
Title of publication	High pressure modification of organic NLO materials: large conformational re-arrangement of 4-aminobenzophenone
Authors of publication	Marelli, Elena; Casati, Nicola; Gozzo, Fabia; Macchi, Piero; Simoncic, Petra; Sironi, Angelo
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	22
Pages of publication	6845
a	9.0625 ± 0.0006 Å
b	3.5605 ± 0.0002 Å
c	12.5539 ± 0.0017 Å
α	90°
β	92.541 ± 0.011°
γ	90°
Cell volume	404.68 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	3500000 kPa
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1081
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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