Crystallography Open Database

Information card for entry 4101950

4101949 << 4101950 >> 4101951

Preview

Coordinates	4101950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72.6 H53.2 B2 Cl1.2 N2 O2
Calculated formula	C72.6 H53.2 B2 Cl1.2 N2 O2
Title of publication	Resonating Valence Bond and σ-Charge Density Wave Phases in a Benzannulated Phenalenyl Radical
Authors of publication	Pradip Bag; Mikhail E. Itkis; Sushanta K. Pal; Bruno Donnadieu; Fook S. Tham; Hyunsoo Park; John A. Schlueter; Theo Siegrist; Robert C. Haddon
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	2684 - 2694
a	26.407 ± 0.004 Å
b	18.084 ± 0.003 Å
c	24.867 ± 0.004 Å
α	90°
β	113.731 ± 0.008°
γ	90°
Cell volume	10871 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4101950.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101950.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101950.cif
24769	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4101950 via cif-deposit CGI script.	4101950.cif