Crystallography Open Database

Information card for entry 1504427

Preview

Coordinates	1504427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 B I2 N O
Calculated formula	C22 H16 B I2 N O
SMILES	[n]12c(ccc3cccc(c13)O[B]2(c1ccc(cc1)I)c1ccc(cc1)I)C
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	10.946 ± 0.003 Å
b	14.726 ± 0.003 Å
c	12.5476 ± 0.0017 Å
α	90°
β	95.614 ± 0.016°
γ	90°
Cell volume	2012.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.239
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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.	1504427.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504427.cif
42041	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504427 via cif-deposit CGI script.	1504427.cif