Crystallography Open Database

Information card for entry 4345334

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Structure parameters

Formula	C102 H130 B4 N24 S7 Y4
Calculated formula	C102 H130 B4 N24 S7 Y4
SMILES	[BH]12[n]3c(cc(C)[n]3[Y]345([n]6c(cc(n16)C)C)([n]1n2c(cc1C)C)[S]12[Y]678([n]9n([BH](n%10[n]6c(cc%10C)C)n6[n]7c(cc6C)C)c(cc9C)C)([S](Cc6ccccc6)[Y]672([S]3Cc2ccccc2)([n]2c(cc(C)n2[BH](n2c(cc(C)[n]62)C)n2[n]7c(cc2C)C)C)[S]([Y]231([n]1c(cc(C)n1[BH](n1c(cc(C)[n]21)C)n1[n]3c(cc1C)C)C)([S]8Cc1ccccc1)[S]5Cc1ccccc1)Cc1ccccc1)[S]4Cc1ccccc1)C
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	28.859 ± 0.002 Å
b	28.859 ± 0.002 Å
c	28.859 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	24035 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.2306
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.2015
Weighted residual factors for all reflections included in the refinement	0.281
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4345334.cif
192893	2017-03-04	cif/ Adding structures of 4345333, 4345334, 4345335, 4345336, 4345337, 4345338 via cif-deposit CGI script.	4345334.cif