Crystallography Open Database

Information card for entry 7216423

Preview

Coordinates	7216423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H44 N5 O11.5
Calculated formula	C29 H44 N5 O11.5
SMILES	O.O(C(C)(C)C)C(=O)N[C@H](C(=O)Nc1cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)cc(C(=O)N[C@H](C(=O)OC)CC(=O)OC)c1)C
Title of publication	Photoelectrochemical properties of CdSe quantum dots doped disk-like tripeptide capsule
Authors of publication	Bera, Santu; Maity, Suman Kumar; Haldar, Debasish
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4834
a	11.6087 ± 0.0013 Å
b	21.608 ± 0.003 Å
c	14.0422 ± 0.0016 Å
α	90°
β	105.152 ± 0.002°
γ	90°
Cell volume	3399.9 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0996
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
183084 (current)	2016-05-23	cif/7 Fixing some Z values and formulae	7216423.cif
180495	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64.	7216423.cif
116044	2014-06-06	cif/ Adding structures of 7216422, 7216423 via cif-deposit CGI script.	7216423.cif