Crystallography Open Database

Information card for entry 8101976

8101975 << 8101976 >> 8101977

Preview

Coordinates	8101976.cif

Structure parameters

Chemical name	2-bromo-1,4,5,7,8-pentamethoxynaphthalene
Formula	C15 H17 Br O5
Calculated formula	C15 H17 Br O5
SMILES	Brc1c(OC)c2c(c(OC)c1)c(OC)cc(OC)c2OC
Title of publication	Crystal structure of 2-bromo-1,4,5,7,8-pentamethoxynaphthalene, C~10~H~2~Br (OCH~3~)~5~
Authors of publication	Sörgel, S.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	3
Pages of publication	278 - 280
a	11.295 ± 0.002 Å
b	23.628 ± 0.005 Å
c	16.61 ± 0.003 Å
α	90°
β	92.145 ± 0.005°
γ	90°
Cell volume	4429.7 ± 1.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1045
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101976.cif
107950	2014-03-25	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101976.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101976.cif
12715	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101976 via cif-deposit CGI script.	8101976.cif