Crystallography Open Database

Information card for entry 4501347

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Coordinates	4501347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H44 Cu3 N6 O15
Calculated formula	C57 H44 Cu3 N6 O15
Title of publication	Two Azolium Rings Are Better Than One: A Strategy for Controlling Catenation and Morphology in Zn and Cu Metal‒Organic Frameworks
Authors of publication	Roberts, John M.; Farha, Omar K.; Sarjeant, Amy A.; Hupp, Joseph T.; Scheidt, Karl A.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	11
Pages of publication	4747
a	30.0742 ± 0.0007 Å
b	44.9301 ± 0.0009 Å
c	18.4571 ± 0.0005 Å
α	90°
β	107.961 ± 0.001°
γ	90°
Cell volume	23724.5 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.108
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.2253
Weighted residual factors for all reflections included in the refinement	0.2471
Goodness-of-fit parameter for all reflections included in the refinement	0.939
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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