Crystallography Open Database

Information card for entry 7043034

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Coordinates	7043034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Br2 Co N4
Calculated formula	C27 H30 Br2 Co N4
SMILES	Br[Co]12(Br)[N](=C(c3[n]1c(C(=[N]2c1c(C)cccc1C)C)ccc3)C)c1c(cccc1C)C.N#CC
Title of publication	Determination of Zero-Field Splittings in Co2+ Halides Complexes with Magnetic and Far-IR Measurements
Authors of publication	Liu, Jia-Jia; Meng, Yin-Shan; Hlavička, Ivo; Orlita, Milan; Jiang, ShangDa; Wang, Bing-Wu; Gao, Song
Journal of publication	Dalton Trans.
Year of publication	2017
a	13.1235 ± 0.0015 Å
b	14.7508 ± 0.0008 Å
c	14.4264 ± 0.001 Å
α	90°
β	107.15 ± 0.009°
γ	90°
Cell volume	2668.5 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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