Crystallography Open Database

Information card for entry 4331498

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Structure parameters

Formula	C26 H16 Be N2 O2 S2
Calculated formula	C26 H16 Be N2 O2 S2
SMILES	[n]12c(sc3ccccc13)c1c(O[Be]32[n]2c(sc4ccccc24)c2c(O3)cccc2)cccc1
Title of publication	Syntheses, Structures, Photoluminescence, and Theoretical Studies of a Class of Beryllium(II) Compounds of Aromatic N,O-Chelate Ligands
Authors of publication	Tong, Yi-Ping; Zheng, Shao-Liang; Chen, Xiao-Ming
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4270 - 4275
a	24.525 ± 0.0017 Å
b	12.0583 ± 0.0008 Å
c	14.7963 ± 0.001 Å
α	90°
β	93.414 ± 0.001°
γ	90°
Cell volume	4367.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4331498.cif
179417	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/14.	4331498.cif
97657	2014-01-29	cif/ Adding structures of 4331496, 4331497, 4331498 via cif-deposit CGI script.	4331498.cif