Crystallography Open Database

Information card for entry 7153416

Preview

Coordinates	7153416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H43 B N2 O2
Calculated formula	C43 H43 B N2 O2
SMILES	O1C(=CC(=[O][B]1(c1ccccc1)c1ccccc1)c1[nH]c(c2ccccc2)c(c1CC)CC)c1[nH]c(c2ccccc2)c(c1CC)CC
Title of publication	Modification at a boron unit: tuning electronic and optical properties of pi-conjugated acyclic anion receptors.
Authors of publication	Maeda, Hiromitsu; Takayama, Mayumi; Kobayashi, Kazuki; Shinmori, Hideyuki
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	19
Pages of publication	4308 - 4315
a	9.827 ± 0.004 Å
b	11.506 ± 0.003 Å
c	15.784 ± 0.005 Å
α	78.919 ± 0.011°
β	88.635 ± 0.014°
γ	77.553 ± 0.013°
Cell volume	1710 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180320 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/34.	7153416.cif
93760	2014-01-13	cif/ Adding structures of 7153410, 7153411, 7153412, 7153413, 7153414, 7153415, 7153416, 7153417, 7153418, 7153419, 7153420 via cif-deposit CGI script.	7153416.cif