Crystallography Open Database

Information card for entry 4123591

Preview

Coordinates	4123591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H53.59 Fe2 O14 S2
Calculated formula	C82 H53.58 Fe2 O14 S2
Title of publication	Switching closed-shell to open-shell phenalenyl: toward designing electroactive materials.
Authors of publication	Pariyar, Anand; Vijaykumar, Gonela; Bhunia, Mrinal; Dey, Suman Kr; Singh, Santosh K.; Kurungot, Sreekumar; Mandal, Swadhin K.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	18
Pages of publication	5955 - 5960
a	12.1833 ± 0.0005 Å
b	15.084 ± 0.0007 Å
c	19.3377 ± 0.0008 Å
α	68.159 ± 0.004°
β	76.357 ± 0.003°
γ	85.68 ± 0.003°
Cell volume	3205.3 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0812
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.2026
Goodness-of-fit parameter for all reflections included in the refinement	0.73
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
138204 (current)	2015-06-05	cif/ Updating files of 4123591 Original log message: Adding full bibliography for 4123591.cif.	4123591.cif
136291	2015-05-13	cif/ Adding structures of 4123591 via cif-deposit CGI script.	4123591.cif