Crystallography Open Database

Information card for entry 1502771

Preview

Structure parameters

Formula	C25 H18 B N O
Calculated formula	C25 H18 B N O
SMILES	c1(ccccc1)[B]1(c2ccccc2)[n]2cccc3ccc4cccc(c4c23)O1
Title of publication	Synthesis of π-Conjugated Polymers Containing Organoboron Benzo[h]quinolate in the Main Chain
Authors of publication	Tokoro, Yuichiro; Nagai, Atsushi; Chujo, Yoshiki
Journal of publication	Macromolecules
Year of publication	2010
Journal volume	43
Journal issue	14
Pages of publication	6229
a	8.9304 ± 0.0013 Å
b	10.2803 ± 0.0015 Å
c	10.9208 ± 0.0018 Å
α	107.466 ± 0.004°
β	90.523 ± 0.004°
γ	104.484 ± 0.003°
Cell volume	922.1 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1189
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502771.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1502771.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502771.cif
36733	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502771 via cif-deposit CGI script.	1502771.cif