Crystallography Open Database

Information card for entry 4123792

Preview

Coordinates	4123792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H42 Cl4 Fe2 N4 O6
Calculated formula	C56 H42 Cl4 Fe2 N4 O6
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	10.0394 ± 0.0003 Å
b	10.2786 ± 0.0004 Å
c	12.2513 ± 0.0005 Å
α	89.019 ± 0.003°
β	80.442 ± 0.003°
γ	75.736 ± 0.003°
Cell volume	1207.87 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation probe	x-ray
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
137992 (current)	2015-06-04	cif/ Adding structures of 4123792 via cif-deposit CGI script.	4123792.cif