Crystallography Open Database

Information card for entry 7121260

Preview

Coordinates	7121260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 F12 N12 O12 S4 W4
Calculated formula	C56 H80 F12 N12 O12 S4 W4
SMILES	c1(ccccc1)N1[W]23([N](C)([W]413(OS(=O)(=[O][W]135(N(c6ccccc6)[W]5(N1c1ccccc1)([N]3(C)C)(N(C)C)(N(C)C)OS(=O)(=O)C(F)(F)F)(N(C)C)OS(=O)(=[O]4)C(F)(F)F)C(F)(F)F)(N2c1ccccc1)N(C)C)C)(N(C)C)(N(C)C)OS(=O)(=O)C(F)(F)F.c1ccccc1.c1ccccc1
Title of publication	Metathesis cleavage of an N[double bond, length as m-dash]N bond in benzo[c]cinnolines and azobenzenes by triply-bonded ditungsten complexes.
Authors of publication	Ikeda, Hideaki; Nishi, Kohei; Tsurugi, Hayato; Mashima, Kazushi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	30
Pages of publication	3709 - 3711
a	14.2203 ± 0.0015 Å
b	11.6883 ± 0.0011 Å
c	22.162 ± 0.002 Å
α	90°
β	98.946 ± 0.003°
γ	90°
Cell volume	3638.8 ± 0.6 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	7
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	0.0511
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228419 (current)	2019-11-17	cif/ Updating files of 7121259, 7121260 Original log message: Adding full bibliography for 7121259--7121260.cif.	7121260.cif
206319	2018-02-09	cif/ Adding structures of 7121259, 7121260 via cif-deposit CGI script.	7121260.cif