Crystallography Open Database

Information card for entry 4511285

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Structure parameters

Formula	I2
Calculated formula	I2
SMILES	II
Title of publication	Intermolecular Bonding Features in Solid Iodine
Authors of publication	Bertolotti, Federica; Shishkina, Anastasia V.; Forni, Alessandra; Gervasio, Giuliana; Stash, Adam I.; Tsirelson, Vladimir G.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3587
a	7.1589 ± 0.0001 Å
b	4.6915 ± 0.0001 Å
c	9.8014 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	329.19 ± 0.009 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	1
Space group number	64
Hermann-Mauguin space group symbol	C m c e
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.022
Residual factor for significantly intense reflections	0.0135
Weighted residual factors for all reflections included in the refinement	0.0257
RFsqd	0.0172
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4511285.cif
259535	2020-12-04	cif/4: Fixing Z values and formulae	4511285.cif
138933	2015-06-09	cif/4/51/ (antanas@echidna.ibt.lt) Moving _atom_type_ tags into a loop for CIF 4511285.	4511285.cif
119029	2014-07-05	cif/ Updating files of 4511285 Original log message: Adding full bibliography for 4511285.cif.	4511285.cif
116367	2014-06-11	cif/ Adding structures of 4511285 via cif-deposit CGI script.	4511285.cif