Crystallography Open Database

Information card for entry 1553681

Preview

Coordinates	1553681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H45 Cu2 I2 N5 O2 S3
Calculated formula	C35 H42 Cu2 I2 N5 O2 S3
Title of publication	A flexible thioether-based MOF as a crystalline sponge for structural characterization of liquid organic molecules
Authors of publication	Yang, Xin-Yu; Yuan, Shuai; Qin, Jun-Sheng; Lollar, Christina; Alsalme, Ali; Zhou, Hong-Cai
Journal of publication	Materials Chemistry Frontiers
Year of publication	2017
Journal volume	1
Journal issue	9
Pages of publication	1764
a	9.252 ± 0.004 Å
b	14.347 ± 0.007 Å
c	17.158 ± 0.008 Å
α	113.914 ± 0.006°
β	91.45 ± 0.006°
γ	99.705 ± 0.005°
Cell volume	2041.1 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1014
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.2102
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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