Crystallography Open Database

Information card for entry 1506112

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Structure parameters

Formula	C26 H28 Br2 N4 O4
Calculated formula	C26 H28 Br2 N4 O4
SMILES	Brc1c2nc(n(c2cc(c1)C)C(=O)OC(C)(C)C)c1n(c2c(n1)c(Br)cc(c2)C)C(=O)OC(C)(C)C
Title of publication	Synthesis of 4,4'-bisaryl-2,2'-bisbenzimidazoles as building blocks for supramolecular structures.
Authors of publication	Yasui, Yoshizumi; Frantz, Derik K.; Siegel, Jay S.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	22
Pages of publication	4989 - 4992
a	11.0066 ± 0.0001 Å
b	14.624 ± 0.0002 Å
c	17.8129 ± 0.0002 Å
α	100.328 ± 0.0007°
β	103.636 ± 0.0009°
γ	97.9031 ± 0.0009°
Cell volume	2692.32 ± 0.06 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 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	0.0689
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506112.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.	1506112.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506112.cif
48003	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506112 via cif-deposit CGI script.	1506112.cif