Crystallography Open Database

Information card for entry 1503233

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Structure parameters

Formula	C29 H45 Br2 N3 O
Calculated formula	C29 H45 Br2 N3 O
SMILES	Brc1cc(c(cc1)/N=C/c1cc(Br)ccc1[O-])N.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	Practical approach to structurally diverse monoimine salts and nonsymmetrical metallosalphen complexes.
Authors of publication	Escudero-Adán, Eduardo C; Martínez Belmonte, Marta; Benet-Buchholz, Jordi; Kleij, Arjan W.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	20
Pages of publication	4592 - 4595
a	15.8418 ± 0.001 Å
b	14.3022 ± 0.0007 Å
c	13.0883 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2965.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
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.	1503233.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.	1503233.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503233.cif
37113	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503233 via cif-deposit CGI script.	1503233.cif