Crystallography Open Database

Information card for entry 4504561

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Structure parameters

Formula	C10 H27 I N4
Calculated formula	C10 H27 I N4
SMILES	[I-].N(C(C)C)C(=N\C(C)C)/NC(C)C.[NH4+]
Title of publication	Hydrogen Bonding Motifs ofN,N‘,N‘ ‘-Trisubstituted Guanidinium Cations with Spherical and Rodlike Monoanions: Syntheses and Structures of I-, I3-, and SCN-Salts
Authors of publication	Said, Farouq F.; Bazinet, Patrick; Ong, Tiow-Gan; Yap, Glenn P. A.; Richeson, Darrin S.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	1
Pages of publication	258
a	18.0542 ± 0.0009 Å
b	18.0542 ± 0.0009 Å
c	9.6549 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3147.1 ± 0.4 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	4504561.cif
179580	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 4/50/45.	4504561.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504561.cif
47416	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504561 via cif-deposit CGI script.	4504561.cif