Crystallography Open Database

Information card for entry 1513514

Preview

Coordinates	1513514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H39 N3 O9 S3
Calculated formula	C27 H39 N3 O9 S3
SMILES	O=C([C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C(=O)OC)CCSC)C(=O)N[C@H](C(=O)OC)CCSC)CCSC)OC
Title of publication	Porous organic material from discotic tricarboxyamide: side chain-core interactions.
Authors of publication	Jana, Poulami; Paikar, Arpita; Bera, Santu; Maity, Suman Kumar; Haldar, Debasish
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	38 - 41
a	16.4549 ± 0.0012 Å
b	16.4549 ± 0.0012 Å
c	21.286 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	4991.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.169
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1972
Weighted residual factors for all reflections included in the refinement	0.2483
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1513514.cif
104666	2014-03-11	cif/ Adding structures of 1513514 via cif-deposit CGI script.	1513514.cif