Crystallography Open Database

Information card for entry 2200028

2200027 << 2200028 >> 2200029

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2200028.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C14 H9 N O2
Calculated formula	C14 H9 N O2
SMILES	N(=O)(=O)c1cccc2ccc3ccccc3c12
Title of publication	4-Nitrophenanthrene
Authors of publication	Taylor, Max R.; Thompson, Malcolm J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	1
Pages of publication	o9 - o10
a	8.061 ± 0.002 Å
b	12.449 ± 0.003 Å
c	11.132 ± 0.003 Å
α	90°
β	109.73 ± 0.01°
γ	90°
Cell volume	1051.5 ± 0.5 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections	1.03
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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