Crystallography Open Database

Information card for entry 1504418

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Structure parameters

Formula	C14 H13 Br2 N O3
Calculated formula	C14 H13 Br2 N O3
SMILES	c1(c(cc(c2cccnc12)Br)Br)OC(=O)OC(C)(C)C
Title of publication	Synthesis of New Main-Chain-Type Organoboron Quinolate Polymer Linked on Quinolate Ligand
Authors of publication	Nagata, Yuuya; Otaka, Hiromichi; Chujo, Yoshiki
Journal of publication	Macromolecules
Year of publication	2008
Journal volume	41
Journal issue	3
Pages of publication	737
a	7.0959 ± 0.0006 Å
b	24.662 ± 0.003 Å
c	8.981 ± 0.0008 Å
α	90°
β	99.033 ± 0.005°
γ	90°
Cell volume	1552.2 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
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	0.0674
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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.	1504418.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1504418.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504418.cif
42032	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504418 via cif-deposit CGI script.	1504418.cif