Crystallography Open Database

Information card for entry 8102598

Preview

Coordinates	8102598.cif
External links	ChemSpider

Structure parameters

Chemical name	2-(3-Bromopropyloxy)naphthalene
Formula	C13 H13 Br O
Calculated formula	C13 H13 Br O
SMILES	BrCCCOc1ccc2ccccc2c1
Title of publication	Crystal structure of 2-(3-bromopropyloxy)naphthalene, C13H13BrO
Authors of publication	Pu-Zhou Hu; Shao-Bin Miao; Jian-Ge Wang; Bang-Tun Zhao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	1
Pages of publication	77
a	5.769 ± 0.0007 Å
b	13.3296 ± 0.0016 Å
c	15.1264 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1163.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0926
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102598.cif
176728	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.	8102598.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102598.cif
13337	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102598 via cif-deposit CGI script.	8102598.cif