Crystallography Open Database

Information card for entry 4308535

Preview

Coordinates	4308535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H60 O4 Zn2
Calculated formula	C54 H60 O4 Zn2
SMILES	[Zn]1([O]=C(O[Zn]([O]=C(O1)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)CC)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)CC
Title of publication	A Zinc Carboxylate Network Containing Metal Sites with Low Coordination Numbers
Authors of publication	Diane A. Dickie; Michael C. Jennings; Hilary A. Jenkins; Jason A. C. Clyburne
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	828 - 830
a	23.1334 ± 0.0004 Å
b	15.9039 ± 0.0002 Å
c	25.6396 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	9433.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1058
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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