Crystallography Open Database

Information card for entry 1540399

Preview

Coordinates	1540399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 B3 Cl6 Co F4 N12 P6
Calculated formula	C32 H30 B3 Cl6 Co F4 N12 P6
SMILES	[Co]1234([n]5n(cpc5)[B](n5cpc[n]15)(n1cpc[n]21)c1ccccc1)[n]1n(cpc1)[B](n1cpc[n]31)(n1cpc[n]41)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.[B](F)(F)(F)[F-].c1ccccc1
Title of publication	The first scorpionate ligand based on diazaphosphole.
Authors of publication	Mlateček, Martin; Dostál, Libor; Růžičková, Zdeňka; Honzíček, Jan; Holubová, Jana; Erben, Milan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	46
Pages of publication	20242 - 20253
a	11.2374 ± 0.0005 Å
b	17.1902 ± 0.0003 Å
c	24.3814 ± 0.0006 Å
α	90°
β	97.463 ± 0.005°
γ	90°
Cell volume	4669.9 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.108
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.2217
Weighted residual factors for all reflections included in the refinement	0.2439
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
171107 (current)	2015-12-09	cif/ Updating files of 1540394, 1540395, 1540396, 1540397, 1540398, 1540399, 1540400, 1540401, 1540402, 1540403 Original log message: Adding full bibliography for 1540394--1540403.cif.	1540399.cif
169701	2015-10-23	cif/ Adding structures of 1540394, 1540395, 1540396, 1540397, 1540398, 1540399, 1540400, 1540401, 1540402, 1540403 via cif-deposit CGI script.	1540399.cif