Crystallography Open Database

Information card for entry 7706256

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Structure parameters

Formula	C43 H60 O6
Calculated formula	C43 H60 O6
SMILES	O(C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)c1cc2c(C(CC32c2c(ccc(OC(=O)O[C@H]4[C@@H](CC[C@H](C4)C)C(C)C)c2)C(C3)(C)C)(C)C)cc1
Title of publication	CFA-18: a homochiral metal-organic framework (MOF) constructed from rigid enantiopure bistriazolate linker molecules.
Authors of publication	Knippen, Katharina; Bredenkötter, Björn; Kanschat, Lisa; Kraft, Maryana; Vermeyen, Tom; Herrebout, Wouter; Sugimoto, Kunihisa; Bultinck, Patrick; Volkmer, Dirk
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	44
Pages of publication	15758 - 15768
a	9.673 ± 0.0005 Å
b	10.5884 ± 0.0005 Å
c	39.5971 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4055.6 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7706256.cif
260510	2021-01-05	cif/ Adding structures of 7706253, 7706254, 7706255, 7706256, 7706257 via cif-deposit CGI script.	7706256.cif