Crystallography Open Database

Information card for entry 4109272

Preview

Coordinates	4109272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 N8 O6
Calculated formula	C46 H48 N8 O6
Title of publication	Pyrophosphate-Selective Fluorescent Chemosensor at Physiological pH: Formation of a Unique Excimer upon Addition of Pyrophosphate
Authors of publication	Ha Na Lee; Zhaochao Xu; Sook Kyung Kim; K. M. K. Swamy; Youngmee Kim; Sung-Jin Kim; Juyoung Yoon
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3828 - 3829
a	12.444 ± 0.011 Å
b	7.067 ± 0.006 Å
c	23.49 ± 0.02 Å
α	90°
β	97.447 ± 0.015°
γ	90°
Cell volume	2048 ± 3 Å³
Cell temperature	443 ± 2 K
Ambient diffraction temperature	443 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1894
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178838 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109272.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109272.cif
58036	2012-05-23	cif/ Adding structures of 4109272 via cif-deposit CGI script.	4109272.cif