Crystallography Open Database

Information card for entry 4126930

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Structure parameters

Formula	C108 H130 N6 O12 P Y3
Calculated formula	C108 H130 N6 O12 P Y3
SMILES	[Y]12345([N](=C(c6ccccc6)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]=C1[O]2[Y]267([N](=C(c8ccccc8)N2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([O]2[Y]89([N](=C(c%10ccccc%10)N8c8c(cccc8C(C)C)C(C)C)c8c(cccc8C(C)C)C(C)C)([O]=C2P1c1c(C(=[O]9)O3)cccc1)([O]=C(C)[O]46)OC(C)=[O]7)[O]=C(C)O5
Title of publication	An Unprecedented Reaction Mode of phosphorus in phosphinidene rare-earth complex: a joint experimental-theoretical study.
Authors of publication	Tian, Haiwen; Hong, Jianquan; Wang, Kai; Del Rosal, Iker; Maron, Laurent; Zhou, Xigeng; Zhang, Lixin
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	16.82 ± 0.02 Å
b	19.34 ± 0.03 Å
c	21.81 ± 0.03 Å
α	93.95 ± 0.03°
β	109.96 ± 0.03°
γ	107.14 ± 0.03°
Cell volume	6258 ± 15 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.1993
Weighted residual factors for all reflections included in the refinement	0.2303
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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