Crystallography Open Database

Information card for entry 7121830

Preview

Coordinates	7121830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 Mn N2 O14 S12
Calculated formula	C34 H36 Mn N2 O14 S12
Title of publication	C-C to C[double bond, length as m-dash]C conversion within a supramolecular framework of tetrathiafulvalene: a confinement effect and an oxygen related dehydrogenation.
Authors of publication	Zhang, Ping; Huo, Peng; Zhang, Xuan; Zhu, Qin-Yu; Dai, Jie
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	53
Pages of publication	7334 - 7337
a	13.904 ± 0.003 Å
b	10.668 ± 0.002 Å
c	15.757 ± 0.003 Å
α	90°
β	95.34 ± 0.03°
γ	90°
Cell volume	2327.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1574
Residual factor for significantly intense reflections	0.1028
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1713
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
228091 (current)	2019-11-17	cif/ Updating files of 7121829, 7121830, 7121831, 7121832, 7121833, 7121834 Original log message: Adding full bibliography for 7121829--7121834.cif.	7121830.cif
208317	2018-06-13	cif/ Adding structures of 7121829, 7121830, 7121831, 7121832, 7121833, 7121834 via cif-deposit CGI script.	7121830.cif