Crystallography Open Database

Information card for entry 1504426

Preview

Coordinates	1504426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 B I2 N O
Calculated formula	C21 H14 B I2 N O
SMILES	Ic1ccc(cc1)[B]1(Oc2c3[n]1cccc3ccc2)c1ccc(I)cc1
Title of publication	Synthesis of Methyl-Substituted Main-Chain-Type Organoboron Quinolate Polymers and Their Emission Color Tuning
Authors of publication	Nagata, Yuuya; Chujo, Yoshiki
Journal of publication	Macromolecules
Year of publication	2008
Journal volume	41
Journal issue	8
Pages of publication	2809
a	10.152 ± 0.003 Å
b	11.566 ± 0.006 Å
c	17.265 ± 0.007 Å
α	99.561 ± 0.017°
β	90.613 ± 0.017°
γ	110.05 ± 0.02°
Cell volume	1872.9 ± 1.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.054
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1696
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1504426.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504426.cif
42040	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504426 via cif-deposit CGI script.	1504426.cif