Crystallography Open Database

Information card for entry 1516484

Preview

Coordinates	1516484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H46 N7 O8
Calculated formula	C34 H41 N7 O8
SMILES	COC(=O)/C=C/c1ccc(cc1)N=c1[N]C([N]C(=N1)OC(C)C)=Nc1ccc(cc1)C(C)(C)C.C1(=O)C(C(=O)NC(=O)N1)(CC)CC.O
Title of publication	Supramolecular control of [2 + 2] photodimerization via hydrogen bonding
Authors of publication	Darcos, Vincent; Griffith, Kirsten; Sallenave, Xavier; Desvergne, Jean-Pierre; Guyard-Duhayon, Carine; Hasenknopf, Bernold; Bassani, Dario M.
Journal of publication	Photochemical & Photobiological Sciences
Year of publication	2003
Journal volume	2
Journal issue	11
Pages of publication	1152 - 1161
a	11.154 ± 0.004 Å
b	12.559 ± 0.002 Å
c	14.72 ± 0.013 Å
α	73.76 ± 0.04°
β	74.41 ± 0.06°
γ	82.1 ± 0.02°
Cell volume	1902.6 ± 1.9 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.2604
Residual factor for significantly intense reflections	0.1391
Weighted residual factors for all reflections	0.2282
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	0.9413
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516484.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	1516484.cif
115428	2014-06-03	cif/ Adding structures of 1516484 via cif-deposit CGI script.	1516484.cif