Crystallography Open Database

Information card for entry 7021066

Preview

Coordinates	7021066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H35 N5 O2
Calculated formula	C34 H35 N5 O2
SMILES	N1(C2(c3c(Oc4c2ccc(c4)N(CC)CC)cc(cc3)N(CC)CC)c2c(C1=O)cccc2)/N=C/c1ncccc1
Title of publication	Discrimination of fluorescence light-up effects induced by pH and metal ion chelation on a spirocyclic derivative of rhodamine B.
Authors of publication	Leite, Andreia; Silva, Ana M. G.; Cunha-Silva, Luís; de Castro, Baltazar; Gameiro, Paula; Rangel, Maria
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	17
Pages of publication	6110 - 6118
a	9.457 ± 0.004 Å
b	26.104 ± 0.014 Å
c	12.077 ± 0.006 Å
α	90°
β	103.449 ± 0.015°
γ	90°
Cell volume	2900 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1278
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1616
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179915 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/10.	7021066.cif
86021	2013-05-09	cif/ Adding structures of 7021066 via cif-deposit CGI script.	7021066.cif