Crystallography Open Database

Information card for entry 1505910

Preview

Coordinates	1505910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H28 N8
Calculated formula	C44 H28 N8
SMILES	c1ccc(nc1)c1nccc2c1[C@@H]1[C@@H]3c4c([C@H]([C@H]2c2c1c(ncc2)c1ccccn1)c1c3ccnc1c1ccccn1)c(ncc4)c1ccccn1
Title of publication	Photodimerizable ditopic ligand.
Authors of publication	Jouvenot, Damien; Glazer, Edith C.; Tor, Yitzhak
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	1987 - 1990
a	8.3433 ± 0.0009 Å
b	12.0224 ± 0.0013 Å
c	15.8306 ± 0.0018 Å
α	90°
β	98.373 ± 0.002°
γ	90°
Cell volume	1571 ± 0.3 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1505910.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505910.cif
47845	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505910 via cif-deposit CGI script.	1505910.cif