Crystallography Open Database

Information card for entry 7709156

Preview

Coordinates	7709156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H63 I Mo N2 O2 P2
Calculated formula	C51 H63 I Mo N2 O2 P2
SMILES	I[Mo]123([P](C(c4[n]3c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)C(=C(c1ccccc1)c1ccccc1)O2)(C(C)(C)C)C(C)(C)C)=NC(=O)C(c1ccccc1)c1ccccc1
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	12.6123 ± 0.0005 Å
b	17.4852 ± 0.0005 Å
c	23.5748 ± 0.0008 Å
α	90°
β	102.857 ± 0.004°
γ	90°
Cell volume	5068.6 ± 0.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0826
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7709156.cif
271592	2021-12-23	cif/ Adding structures of 7709149, 7709150, 7709151, 7709152, 7709153, 7709154, 7709155, 7709156 via cif-deposit CGI script.	7709156.cif