Crystallography Open Database

Information card for entry 4345335

Preview

Coordinates	4345335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H60 B2 N12 O2 S4 Y2
Calculated formula	C38 H58 B2 N12 O2 S4 Y2
SMILES	[Y]12345([S]6[S]5[Y]6578([n]6n([BH](n9[n]7c(cc9C)C)n7[n]8c(cc7C)C)c(C)cc6C)([O]6CCCC6)[S]3[S]45)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(C)cc3C)[O]1CCCC1
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	18.24 ± 0.004 Å
b	16.97 ± 0.003 Å
c	19.83 ± 0.004 Å
α	90°
β	110 ± 0.03°
γ	90°
Cell volume	5768 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0981
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4345335.cif