Crystallography Open Database

Information card for entry 1504428

Preview

Coordinates	1504428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H34 B2 Cl2 I4 N2 O2
Calculated formula	C45 H34 B2 Cl2 I4 N2 O2
SMILES	[n]12ccc(c3cccc(c13)O[B]2(c1ccc(cc1)I)c1ccc(cc1)I)C.C(Cl)Cl
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	12.0045 ± 0.0015 Å
b	21.615 ± 0.002 Å
c	17.3932 ± 0.0013 Å
α	90°
β	102.415 ± 0.005°
γ	90°
Cell volume	4407.6 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1504428.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504428.cif
42042	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504428 via cif-deposit CGI script.	1504428.cif