Crystallography Open Database

Information card for entry 1520320

1520319 << 1520320 >> 1520321

Preview

Coordinates	1520320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 N2 O4 P
Calculated formula	C30 H25 N2 O4 P
SMILES	P1(=O)(Oc2c(cccc2)c2ccc(=C(c3c(cc(cc3C)C)C)c3ccc(c4c(cccc4)O1)[nH]3)[nH+]2)[O-]
Title of publication	Zwitterionic N2O2-Type Protonated Dipyrrin Bearing a Phosphate Anionic Moiety as a pH-Responsive Fluorescence Indicator.
Authors of publication	Yamamura, Masaki; Takizawa, Hiroyuki; Nabeshima, Tatsuya
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	3114 - 3117
a	12.5638 ± 0.0015 Å
b	14.8917 ± 0.0018 Å
c	13.7164 ± 0.0017 Å
α	90°
β	104.477 ± 0.001°
γ	90°
Cell volume	2484.8 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0424
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520320.cif
140278	2015-07-05	cif/ Updating files of 1520320 Original log message: Adding full bibliography for 1520320.cif.	1520320.cif
138090	2015-06-05	cif/ Adding structures of 1520320 via cif-deposit CGI script.	1520320.cif