Crystallography Open Database

Information card for entry 1512140

Preview

Coordinates	1512140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 Cl4 N8 O10
Calculated formula	C40 H34 Cl4 N8 O10
SMILES	[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.n1c2C(=c3[nH]c(=C(c4nc(=C(c5cc[nH+]cc5)c5[nH]c(cc5)C(=c1cc2)c1cc[nH+]cc1)cc4)c1cc[nH+]cc1)cc3)c1cc[nH+]cc1
Title of publication	Porphyrin Nanocrystal Synthesized via Chemical Reaction Route: pH-Sensitive Reversible Transformation between Nanocrystals and Bulk Single Crystal
Authors of publication	Wang, Liang; Chen, Yanli; Bian, Yongzhong; Jiang, Jianzhuang
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	33
Pages of publication	17352
a	5.6982 ± 0.0004 Å
b	13.6181 ± 0.0016 Å
c	14.318 ± 0.0013 Å
α	79.003 ± 0.009°
β	88.852 ± 0.007°
γ	84.498 ± 0.008°
Cell volume	1085.63 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1118
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for significantly intense reflections	0.2626
Weighted residual factors for all reflections included in the refinement	0.288
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1512140.cif
87845	2013-08-27	cif/ Adding structures of 1512140 via cif-deposit CGI script.	1512140.cif