Crystallography Open Database

Information card for entry 1503966

Preview

Coordinates	1503966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H50 N4 O10
Calculated formula	C62 H50 N4 O10
SMILES	c1c(ccc(c1)C#Cc1ccc(c2c1CN1C(=O)N3C4(C1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)c(ccc1C#Cc1ccc(cc1)OC)C#Cc1ccc(cc1)OC)C(=O)OCC)C#Cc1ccc(cc1)OC)OC
Title of publication	Sensor for nitrophenol based on a fluorescent molecular clip.
Authors of publication	She, Nengfang; Gao, Meng; Cao, Liping; Wu, Anxin; Isaacs, Lyle
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2603 - 2606
a	13.711 ± 0.0007 Å
b	13.7756 ± 0.0007 Å
c	14.9349 ± 0.0007 Å
α	97.877 ± 0.001°
β	95.04 ± 0.001°
γ	92.744 ± 0.001°
Cell volume	2778.3 ± 0.2 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 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	0.162
Residual factor for significantly intense reflections	0.1265
Weighted residual factors for significantly intense reflections	0.3477
Weighted residual factors for all reflections included in the refinement	0.3775
Goodness-of-fit parameter for all reflections included in the refinement	1.307
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503966.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503966.cif
39223	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503966 via cif-deposit CGI script.	1503966.cif