Crystallography Open Database

Information card for entry 4345337

Preview

Coordinates	4345337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 B N6 O S Y
Calculated formula	C31 H42 B N6 O S Y
SMILES	[Y]123456([O]7CCCC7)(SCc7ccccc7)([n]7n([BH](n8[n]1c(cc8C)C)n1[n]2c(cc1C)C)c(cc7C)C)[cH]1[cH]3[cH]4[cH]5[cH]61
Title of publication	Facile Construction of Yttrium Pentasulfides from Yttrium Alkyl Precursors: Synthesis, Mechanism, and Reactivity.
Authors of publication	Zhang, Fangjun; Zhang, Jie; Zhou, Xigeng
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	4
Pages of publication	2070 - 2077
a	10.64 ± 0.002 Å
b	14.61 ± 0.003 Å
c	22.95 ± 0.005 Å
α	108.25 ± 0.03°
β	91.45 ± 0.03°
γ	106.75 ± 0.03°
Cell volume	3218.1 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1901
Residual factor for significantly intense reflections	0.0998
Weighted residual factors for significantly intense reflections	0.2281
Weighted residual factors for all reflections included in the refinement	0.2664
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
192893 (current)	2017-03-04	cif/ Adding structures of 4345333, 4345334, 4345335, 4345336, 4345337, 4345338 via cif-deposit CGI script.	4345337.cif