Crystallography Open Database

Information card for entry 4331496

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Structure parameters

Formula	C26 H18 Be N4 O2
Calculated formula	C26 H18 Be N4 O2
SMILES	[n]12c3c(cccc3)[nH]c2c2c(cccc2)O[Be]12Oc1ccccc1c1[n]2c2c(cccc2)[nH]1
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	9.6525 ± 0.0003 Å
b	9.6525 ± 0.0003 Å
c	22.4773 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2094.23 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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.	4331496.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.	4331496.cif
97657	2014-01-29	cif/ Adding structures of 4331496, 4331497, 4331498 via cif-deposit CGI script.	4331496.cif