Crystallography Open Database

Information card for entry 7051264

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Structure parameters

Formula	C28 H17 Cl2 N3 O9
Calculated formula	C28 H17 Cl2 N3 O9
SMILES	O=N(=O)c1ccc(cc1)C(=O)c1cc(cc(c1)C(=O)c1ccc(N(=O)=O)cc1)C(=O)c1ccc(N(=O)=O)cc1.C(Cl)Cl
Title of publication	1,3,5-Triaroylbenzenes as versatile inclusion hosts via C‒H···O hydrogen bonding
Authors of publication	Christopher Pigge, F.; Zheng, Zhanmiao; Rath, Nigam P.
Journal of publication	New Journal of Chemistry
Year of publication	2000
Journal volume	24
Journal issue	4
Pages of publication	183
a	9.7093 ± 0.0001 Å
b	10.3943 ± 0.0002 Å
c	14.4467 ± 0.0002 Å
α	83.177 ± 0.001°
β	84.037 ± 0.001°
γ	73.265 ± 0.001°
Cell volume	1382.62 ± 0.04 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1956
Weighted residual factors for all reflections included in the refinement	0.2276
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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