Crystallography Open Database

Information card for entry 4107831

Preview

Structure parameters

Common name	9_in_paper
Formula	C30 H24 Br6
Calculated formula	C30 H24 Br6
SMILES	BrCc1c2C=Cc3c(cc(c(C=Cc4c(cc(c(C=Cc(c(c1)CBr)c2)c4)CBr)CBr)c3)CBr)CBr
Title of publication	Synthesis of [6.8]3Cyclacene: Conjugated Belt and Model for an Unusual Type of Carbon Nanotube
Authors of publication	Birgit Esser; Frank Rominger; Rolf Gleiter
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	6716 - 6717
a	10.16 ± 0.003 Å
b	11.469 ± 0.003 Å
c	13.227 ± 0.004 Å
α	75.653 ± 0.006°
β	84.405 ± 0.006°
γ	76.52 ± 0.005°
Cell volume	1450.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1721
Weighted residual factors for all reflections included in the refinement	0.186
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4107831.cif
178824	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 4/10/78.	4107831.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107831.cif
56155	2012-05-08	cif/ Adding structures of 4107831 via cif-deposit CGI script.	4107831.cif