Crystallography Open Database

Information card for entry 7708464

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Coordinates	7708464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H101 Mo N3 O4
Calculated formula	C72 H101 Mo N3 O4
SMILES	[Mo]12(Oc3c(cccc3c3c(cc(cc3C(C)C)C(C)C)C(C)C)C[N]2(Cc2cccc(c3c(cc(cc3C(C)C)C(C)C)C(C)C)c2O)Cc2c(O1)c(c1c(cc(cc1C(C)C)C(C)C)C(C)C)ccc2)(N(C)C)#N.O(CC)CC
Title of publication	Reduction of highly bulky triphenolamine molybdenum nitrido and chloride complexes
Authors of publication	Bae, Dae Young; Lee, Gunhee; Lee, Eunsung
Journal of publication	Dalton Transactions
Year of publication	2021
a	39.948 ± 0.008 Å
b	9.48 ± 0.0019 Å
c	36.213 ± 0.007 Å
α	90°
β	99.22 ± 0.03°
γ	90°
Cell volume	13537 ± 5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0757
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1926
Weighted residual factors for all reflections included in the refinement	0.2003
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.66 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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