Crystallography Open Database

Information card for entry 4024445

Preview

Coordinates	4024445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 N2
Calculated formula	C18 H26 N2
SMILES	[nH]1c(c(c(c1C(=C)c1[nH]c(c(c1C)CC)C)C)CC)C
Title of publication	Formation of Vinylic Dipyrroles by the Deprotonation of meso-Alkyl and meso-Benzyl Dipyrrin HCl Salts
Authors of publication	Adeeb Al-Sheikh Ali; Judy Cipot-Wechsler; T. Stanley Cameron; Alison Thompson
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	2866 - 2869
a	11.8033 ± 0.0019 Å
b	11.8091 ± 0.0015 Å
c	12.196 ± 0.003 Å
α	95.133 ± 0.01°
β	99.094 ± 0.016°
γ	92.299 ± 0.007°
Cell volume	1669.3 ± 0.5 Å³
Cell temperature	293.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4024445.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024445.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024445.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024445.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024445.cif