Crystallography Open Database

Information card for entry 4511285

Preview

Coordinates	4511285.cif
Original paper (by DOI)	HTML

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
259535 (current)	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