Crystallography Open Database

Information card for entry 7709152

Preview

Coordinates	7709152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H65 B F24 Mo N2 O3 P2
Calculated formula	C69 H65 B F24 Mo N2 O3 P2
SMILES	[Mo]1234([P](Cc5[n]3c(ccc5)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)([O]=C(O[C]4(=[O]2)c1ccccc1)c1ccccc1)#N.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Reactivity of molybdenum-nitride complex bearing pyridine-based PNP-type pincer ligand toward carbon-centered electrophiles.
Authors of publication	Itabashi, Takayuki; Arashiba, Kazuya; Kuriyama, Shogo; Nishibayashi, Yoshiaki
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	5
Pages of publication	1946 - 1954
a	13.3884 ± 0.0003 Å
b	14.0757 ± 0.0004 Å
c	37.3799 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7044.3 ± 0.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1866
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
272681 (current)	2022-02-04	cif/ Updating files of 7709149, 7709150, 7709151, 7709152, 7709153, 7709154, 7709155, 7709156 Original log message: Adding full bibliography for 7709149--7709156.cif.	7709152.cif
271592	2021-12-23	cif/ Adding structures of 7709149, 7709150, 7709151, 7709152, 7709153, 7709154, 7709155, 7709156 via cif-deposit CGI script.	7709152.cif