Crystallography Open Database

Information card for entry 4101942

4101941 << 4101942 >> 4101943

Preview

Coordinates	4101942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H32 B N2 O2
Calculated formula	C48 H32 B 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	10.0955 ± 0.0003 Å
b	19.2247 ± 0.0006 Å
c	17.2688 ± 0.0006 Å
α	90°
β	98.9312 ± 0.0005°
γ	90°
Cell volume	3310.94 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178765 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/19.	4101942.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4101942.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101942.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101942.cif
24761	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4101942 via cif-deposit CGI script.	4101942.cif