Crystallography Open Database

Information card for entry 1515346

Preview

Coordinates	1515346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 N3 O6
Calculated formula	C31 H35 N3 O6
SMILES	O=C([C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)N[C@@H](C(=O)Nc1ccc(C(=O)OC)cc1)Cc1ccccc1
Title of publication	Photo-induced charge-transfer complex formation and organogelation by a tripeptide
Authors of publication	Jana, Poulami; Maity, Sibaprasad; Maity, Suman Kumar; Ghorai, Pradip Kumar; Haldar, Debasish
Journal of publication	Soft Matter
Year of publication	2012
Journal volume	8
Journal issue	20
Pages of publication	5621
a	5.0665 ± 0.0002 Å
b	43.206 ± 0.002 Å
c	14.1396 ± 0.0008 Å
α	90°
β	99.686 ± 0.003°
γ	90°
Cell volume	3051.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0758
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176729 (current)	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.	1515346.cif
111145	2014-04-20	cif/ Adding structures of 1515346 via cif-deposit CGI script.	1515346.cif