Crystallography Open Database

Information card for entry 1513513

Preview

Coordinates	1513513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H39 N3 O12
Calculated formula	C39 H39 N3 O12
SMILES	Oc1ccc(C[C@H](NC(=O)c2cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)c2)C(=O)OC)cc1
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	9.122 ± 0.002 Å
b	16.331 ± 0.004 Å
c	12.941 ± 0.003 Å
α	90°
β	108.021 ± 0.004°
γ	90°
Cell volume	1833.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0918
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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.	1513513.cif
104665	2014-03-11	cif/ Adding structures of 1513513 via cif-deposit CGI script.	1513513.cif