Crystallography Open Database

Information card for entry 1513855

Preview

Coordinates	1513855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H57 Ca2 N15 O8
Calculated formula	C58 H57 Ca2 N15 O8
SMILES	c1cccc2C=[N]3N=C(c4ccccc4)O[Ca]4563([n]12)([n]1ccccc1C=[N]4N=C(c1ccccc1)[O]5[Ca]1234([n]5ccccc5C=[N]1N=C(c1ccccc1)[O]63)([n]1ccccc1C=[N]2N=C(c1ccccc1)O4)[OH2])[OH2].C(#N)C.C(#N)C.C(#N)C.O.O
Title of publication	A light-induced reversible phase separation and its coupling to a dynamic library of imines
Authors of publication	Vantomme, Ghislaine; Hafezi, Nema; Lehn, Jean-Marie
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1475
a	12.8935 ± 0.0013 Å
b	14.4392 ± 0.0014 Å
c	18.0468 ± 0.0018 Å
α	92.81 ± 0.002°
β	107.021 ± 0.002°
γ	114.714 ± 0.002°
Cell volume	2861 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2651
Residual factor for significantly intense reflections	0.1083
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1513855.cif
107089	2014-03-17	cif/ Adding structures of 1513851, 1513852, 1513853, 1513854, 1513855 via cif-deposit CGI script.	1513855.cif