Crystallography Open Database

Information card for entry 4511579

Preview

Coordinates	4511579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 B Br N2 O3
Calculated formula	C18 H13 B Br N2 O3
SMILES	c12ccccc1nc1ccccc1n2.O.B(O)(c1ccc(cc1)Br)O
Title of publication	Molecular Complexes of 4-Halophenylboronic Acids: A Systematic Exploration of Isostructurality and Structural Landscape
Authors of publication	SeethaLekshmi, Sunil; Varughese, Sunil; Giri, Lopamudra; Pedireddi, V. R.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4143
a	7.095 ± 0.004 Å
b	10.015 ± 0.006 Å
c	13.341 ± 0.008 Å
α	90.954 ± 0.013°
β	95.037 ± 0.011°
γ	93.988 ± 0.014°
Cell volume	941.8 ± 1 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1205
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.2001
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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
179662 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15.	4511579.cif
122830	2014-09-06	cif/ Updating files of 4511578, 4511579, 4511580, 4511581, 4511582, 4511583, 4511584, 4511585, 4511586, 4511587, 4511588, 4511589, 4511590, 4511591, 4511592, 4511593, 4511594 Original log message: Adding full bibliography for 4511578--4511594.cif.	4511579.cif
119757	2014-07-09	cif/ Adding structures of 4511579 via cif-deposit CGI script.	4511579.cif