Crystallography Open Database

Information card for entry 4132267

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Coordinates	4132267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 N5 O S2
Calculated formula	C33 H31 N5 O S2
Title of publication	Through-Space Intervalence Charge Transfer as a Mechanism for Charge Delocalization in Metal-Organic Frameworks.
Authors of publication	Hua, Carol; Doheny, Patrick W.; Ding, Bowen; Chan, Bun; Yu, Michelle; Kepert, Cameron J.; D'Alessandro, Deanna M
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	21
Pages of publication	6622 - 6630
a	10.469 ± 0.0005 Å
b	11.9902 ± 0.0005 Å
c	12.8629 ± 0.0006 Å
α	111.386 ± 0.004°
β	96.819 ± 0.004°
γ	98.464 ± 0.004°
Cell volume	1460.78 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.1733
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242263 (current)	2019-11-26	cif/ Adding structures of 4132267 via cif-deposit CGI script.	4132267.cif