Crystallography Open Database

Information card for entry 7217883

Preview

Coordinates	7217883.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-iodo-5-methylisoxazol-3-amine
Chemical name	4-iodo-5-methylisoxazol-3-amine
Formula	C4 H5 I N2 O
Calculated formula	C4 H5 I N2 O
SMILES	Ic1c(onc1N)C
Title of publication	Energetic and Topological Approach for Characterization of Supramolecular Clusters in Organic Crystals
Authors of publication	Frizzo, Clarissa Piccinin; Martins, Marcos A. P.; Tier, Aniele; Gindri, Izabelle M.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Anna C. L.
Journal of publication	RSC Adv.
Year of publication	2014
a	6.5261 ± 0.0003 Å
b	7.3488 ± 0.0003 Å
c	7.6401 ± 0.0003 Å
α	96.998 ± 0.003°
β	100.396 ± 0.003°
γ	113.411 ± 0.003°
Cell volume	323.04 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0531
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7217883.cif
122727	2014-09-03	cif/ Adding structures of 7217881, 7217882, 7217883, 7217884, 7217885, 7217886 via cif-deposit CGI script.	7217883.cif