Crystallography Open Database

Information card for entry 4130601

Preview

Coordinates	4130601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 N2 O4
Calculated formula	C36 H28 N2 O4
SMILES	C1(=O)c2ccc3C(=O)N(C(=O)c4ccc(C(=O)N1c1ccc(cc1)C(C)(C)C)c2c34)c1ccc(cc1)C(C)(C)C
Title of publication	Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons.
Authors of publication	Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	41
Pages of publication	13561 - 13567
a	7.143 ± 0.002 Å
b	9.196 ± 0.003 Å
c	21.941 ± 0.007 Å
α	90.307 ± 0.005°
β	99.162 ± 0.005°
γ	91.812 ± 0.006°
Cell volume	1422.1 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1997
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2282
Weighted residual factors for all reflections included in the refinement	0.3299
Goodness-of-fit parameter for all reflections included in the refinement	0.884
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
241002 (current)	2019-11-25	cif/ Adding structures of 4130601 via cif-deposit CGI script.	4130601.cif