Crystallography Open Database

Information card for entry 4345336

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Structure parameters

Formula	C27 H36 N2 S
Calculated formula	C27 H36 N2 S
SMILES	S=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)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	19.532 ± 0.005 Å
b	6.9012 ± 0.0017 Å
c	21.047 ± 0.005 Å
α	90°
β	107.011 ± 0.004°
γ	90°
Cell volume	2712.9 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4345336.cif
192893	2017-03-04	cif/ Adding structures of 4345333, 4345334, 4345335, 4345336, 4345337, 4345338 via cif-deposit CGI script.	4345336.cif