Crystallography Open Database

Information card for entry 7153559

Preview

Coordinates	7153559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 N4 O2
Calculated formula	C30 H33 N4 O2
SMILES	[nH]1c2C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c1cc2)(C(=O)C)C)cc5)(C(=O)C)C)cc4)(C)C)cc3)(C)C
Title of publication	5,10-Diacylcalix[4]pyrroles: synthesis and anion binding studies.
Authors of publication	Mahanta, Sanjeev P.; Panda, Pradeepta K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	2
Pages of publication	278 - 285
a	10.3743 ± 0.0016 Å
b	12.098 ± 0.002 Å
c	11.1576 ± 0.0018 Å
α	90°
β	105.03 ± 0.017°
γ	90°
Cell volume	1352.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	0.894
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
180321 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/35.	7153559.cif
105691	2014-03-12	cif/ Adding structures of 7153559, 7153560, 7153561 via cif-deposit CGI script.	7153559.cif