Crystallography Open Database

Information card for entry 1515943

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Structure parameters

Formula	C50 H62 Br2 N2 O2
Calculated formula	C50 H62 Br2 N2 O2
SMILES	CCCCCCCCCCCCN1c2c3ccc4=C(C(=O)N(c4c3ccc2=C(C1=O)c1ccc(cc1)Br)CCCCCCCCCCCC)c1ccc(cc1)Br
Title of publication	1,6-Naphthodione-based monomers and polymers
Authors of publication	Zhang, Haichang; Neudörfl, Jörg-Martin; Tieke, Bernd
Journal of publication	Polymer Chemistry
Year of publication	2014
Journal volume	5
Journal issue	12
Pages of publication	3754
a	5.5633 ± 0.0005 Å
b	9.9288 ± 0.0011 Å
c	19.482 ± 0.002 Å
α	96.408 ± 0.004°
β	94.57 ± 0.006°
γ	95.403 ± 0.006°
Cell volume	1060.22 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1243
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515943.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515943.cif
116309	2014-06-07	cif/ Updating files of 1515943 Original log message: Adding full bibliography for 1515943.cif.	1515943.cif
112540	2014-05-02	cif/ Adding structures of 1515943 via cif-deposit CGI script.	1515943.cif