Crystallography Open Database

Information card for entry 4502360

Preview

Structure parameters

Formula	C5 H26 N4 O6
Calculated formula	C5 H26 N4 O6
SMILES	C1CN(C[C@H](C)N1N)N.O.O.O.O.O.O
Title of publication	Ferroelectric Homochiral Organic Molecular Crystals
Authors of publication	Zhang, Tong; Chen, Li-Zhuang; Gou, Min; Li, Yong-Hua; Fu, Da-Wei; Xiong, Ren-Gen
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	3
Pages of publication	1025
a	7.2962 ± 0.0015 Å
b	12.692 ± 0.003 Å
c	7.9192 ± 0.0016 Å
α	90°
β	110.42 ± 0.03°
γ	90°
Cell volume	687.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4502360.cif
179554	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/23.	4502360.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502360.cif
36370	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502360 via cif-deposit CGI script.	4502360.cif