Crystallography Open Database

Information card for entry 4309775

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Coordinates	4309775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113 H132 B2 Co N6 O3
Calculated formula	C113 H132 B2 Co N6 O3
SMILES	[Co]1234([n]5ccccc5c5[n]1c(cc(OCCCCCCCCCCCCCCCC)c5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(OCCCCCCCCCCCCCCCC)c1)c1[n]4cccc1.O=C(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Spin-Crossover Cobalt(II) Compound with Banana-Shaped Structure
Authors of publication	Shinya Hayami; Reiko Moriyama; Yuji Shigeyoshi; Ryo Kawajiri; Tadaoki Mitani; Motoko Akita; Katsuya Inoue; Yonezo Maeda
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7295 - 7297
a	19.011 ± 0.001 Å
b	21.985 ± 0.001 Å
c	23.38 ± 0.001 Å
α	90°
β	98.37 ± 0.002°
γ	90°
Cell volume	9667.7 ± 0.8 Å³
Cell temperature	133.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	2.229
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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