Crystallography Open Database

Information card for entry 1571807

Preview

Coordinates	1571807.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Triacetonitrile(1,4,7-trimethyl-1,4,7-triazacyclononane)cobalt(II) bis(tetraphenylborate)
Formula	C63 H70 B2 Co N6
Calculated formula	C63 H70 B2 Co N6
SMILES	[Co]12([N]3(C)CC[N]1(C)CC[N]2(C)CC3)([N]#CC)([N]#CC)[N]#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Triacetonitrile(1,4,7-trimethyl-1,4,7-triazacyclononane)cobalt(II) bis(tetraphenylborate)
Authors of publication	Shin, Jeongcheol; Kim, Jin; Choi, Jonghoon
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	6
Pages of publication	x240539
a	18.1245 ± 0.0016 Å
b	11.6689 ± 0.001 Å
c	26.067 ± 0.002 Å
α	90°
β	90.332 ± 0.002°
γ	90°
Cell volume	5512.9 ± 0.8 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1571807.cif
292295	2024-06-12	cif/ Adding structures of 1571807 via cif-deposit CGI script.	1571807.cif