Crystallography Open Database

Information card for entry 4308437

Preview

Coordinates	4308437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 B Cl2 F5 Mn N6 S
Calculated formula	C34 B Cl2 F5 Mn N6 S
SMILES	[Mn]12(Sc3c(F)c(F)c(F)c(F)c3F)[n]3n(c(cc3C(C)C)C(C)C)[BH](n3[n]1c(C(C)C)cc3C(C)C)n1[n]2c(C(C)C)cc1C(C)C.ClCCl
Title of publication	Structural and Spectroscopic Characterization of First-Row Transition Metal(II) Substituted Blue Copper Model Complexes with Hydrotris(pyrazolyl)borate+
Authors of publication	Matsunaga, Yuki; Fujisawa, Kiyoshi; Ibi, Naoko; Miyashita, Yoshitaro; Okamoto, Ken-ichi
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	2
Pages of publication	325 - 335
a	9.905 ± 0.005 Å
b	16.032 ± 0.007 Å
c	25.508 ± 0.012 Å
α	90°
β	90.591 ± 0.006°
γ	90°
Cell volume	4050 ± 3 Å³
Cell temperature	212.1 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.552
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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