Crystallography Open Database

Information card for entry 7223532

Preview

Coordinates	7223532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H29
Calculated formula	C45 H29
Title of publication	Centrohexaindane: six benzene rings mutually fixed in three dimensions - solid-state structure and six-fold nitration.
Authors of publication	Kuck, Dietmar; Linke, Jens; Teichmann, Lisa Christin; Barth, Dieter; Tellenbröker, Jörg; Gestmann, Detlef; Neumann, Beate; Stammler, Hans-Georg; Bögge, Hartmut
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	11722 - 11737
a	8.42 ± 0.0001 Å
b	14.384 ± 0.0002 Å
c	24.107 ± 0.0003 Å
α	90°
β	91.53 ± 0.0009°
γ	90°
Cell volume	2918.64 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
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	0.0654
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
211179 (current)	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	7223532.cif
182803	2016-05-06	cif/ Updating files of 7223530, 7223531, 7223532 Original log message: Adding full bibliography for 7223530--7223532.cif.	7223532.cif
171594	2015-12-18	cif/ Adding structures of 7223530, 7223531, 7223532 via cif-deposit CGI script.	7223532.cif