Crystallography Open Database

Information card for entry 4308436

Preview

Coordinates	4308436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H46 B F5 N6 S Zn
Calculated formula	C33 B F5 N6 S Zn
SMILES	[Zn]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
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	13.983 ± 0.01 Å
b	16.105 ± 0.011 Å
c	18.54 ± 0.01 Å
α	90°
β	114.02 ± 0.008°
γ	90°
Cell volume	3814 ± 4 Å³
Cell temperature	212.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	2.646
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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