Crystallography Open Database

Information card for entry 7113325

Preview

Coordinates	7113325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H41 N O3.5 P2
Calculated formula	C39 H41 N O3.5 P2
SMILES	P(C1=P(CC(=C1N(/C=C/C(=O)OC)C(C)(C)C)C=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Synthesis and derivatization of highly-functionalized ?5-phospholes
Authors of publication	Javier Ruiz; Marta P. Gonzalo; Marilin Vivanco; Santiago; Garcia-Grand
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5597
a	43.016 ± 0.013 Å
b	11.494 ± 0.004 Å
c	34.049 ± 0.007 Å
α	90°
β	122.46 ± 0.01°
γ	90°
Cell volume	14205 ± 7 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1987
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180247 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113325.cif
125085	2014-10-08	cif/7 Fixing Z values and formulae for several entries	7113325.cif
114048	2014-05-21	cif/ Adding structures of 7113324, 7113325, 7113326 via cif-deposit CGI script.	7113325.cif