Crystallography Open Database

Information card for entry 4022560

Preview

Coordinates	4022560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H49.5 N2 O10
Calculated formula	C56 H49.5 N2 O10
SMILES	Oc1c2cc(c(O)c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C2C.O=C(c1ccccc1)C(=O)c1ccccc1.c1cc(ccn1)c1ccncc1
Title of publication	Multiple Conformations of Benzil in Resorcinarene-Based Supramolecular Host Matrixes
Authors of publication	Bao-Qing Ma; Yuegang Zhang; Philip Coppens
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	9467 - 9472
a	19.813 ± 0.003 Å
b	20.818 ± 0.002 Å
c	21.366 ± 0.003 Å
α	90°
β	92.345 ± 0.004°
γ	90°
Cell volume	8805.4 ± 1.7 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 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	0.1452
Residual factor for significantly intense reflections	0.0921
Weighted residual factors for significantly intense reflections	0.2402
Weighted residual factors for all reflections included in the refinement	0.2874
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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