Crystallography Open Database

Information card for entry 1567818

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Coordinates	1567818.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	MnC30N2S4H32
Formula	C30 H32 Mn N2 S4
Calculated formula	C30 H32 Mn N2 S4
Title of publication	Spin-state crossover in photo-catalyzed nitrile dihydroboration via Mn-thiolate cooperation
Authors of publication	Elsby, Matthew R.; Oh, Changjin; Son, Mina; Kim, Scott Y. H.; Baik, Mu-Hyun; Baker, R. Tom
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	42
Pages of publication	12550 - 12559
a	11.3144 ± 0.0019 Å
b	11.4859 ± 0.0018 Å
c	12.22 ± 0.002 Å
α	88.259 ± 0.005°
β	81.481 ± 0.005°
γ	65.401 ± 0.004°
Cell volume	1427.1 ± 0.4 Å³
Cell temperature	203.65 K
Ambient diffraction temperature	203.65 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	0.0878
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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