Crystallography Open Database

Information card for entry 4504531

Preview

Coordinates	4504531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H17.5 N3.5 O10
Calculated formula	C31.5 H17.5 N3 O10
Title of publication	Lattice Inclusion Complexes Prepared from 1,3,5-Tris(3-nitrobenzoyl)benzene
Authors of publication	Kumar, V. S. Senthil; Pigge, F. Christopher; Rath, Nigam P.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	1
Pages of publication	193
a	10.1533 ± 0.0002 Å
b	10.4483 ± 0.0002 Å
c	13.7561 ± 0.0003 Å
α	88.771 ± 0.001°
β	81.733 ± 0.001°
γ	64.578 ± 0.001°
Cell volume	1302.99 ± 0.05 Å³
Cell temperature	146 ± 2 K
Ambient diffraction temperature	146 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2118
Weighted residual factors for all reflections included in the refinement	0.2323
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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