Crystallography Open Database

Information card for entry 1550805

Preview

Coordinates	1550805.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sb2-20
Formula	C24 H18 N2 O2
Calculated formula	C24 H18 N2 O2
SMILES	O=Cc1ccc(c2c(Cn3cncc3)c(ccc2)c2ccc(cc2)C=O)cc1
Title of publication	A bio-inspired imidazole-functionalised copper cage complex
Authors of publication	Bete, Sarah C.; Würtele, Christian; Otte, Matthias
Journal of publication	Chemical Communications
Year of publication	2019
Journal volume	55
Journal issue	30
Pages of publication	4427 - 4430
a	7.6952 ± 0.0005 Å
b	12.1964 ± 0.0008 Å
c	19.5655 ± 0.0012 Å
α	90°
β	97.259 ± 0.003°
γ	90°
Cell volume	1821.6 ± 0.2 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 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	0.0687
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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