Crystallography Open Database

Information card for entry 1544750

Preview

Coordinates	1544750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 Bi2 Cl12 N8
Calculated formula	C40 H32 Bi2 Cl12 N8
SMILES	[Bi]([Cl-])([Cl-])(Cl)(Cl)Cl.[Bi]([Cl-])([Cl-])([Cl-])(Cl)(Cl)Cl.[Cl-].[nH+]1c2ccc1=C(c1[nH]c(cc1)C(=c1[nH+]c(cc1)C(=c1[nH]c(=C2c2cc[nH+]cc2)cc1)c1cc[nH+]cc1)c1cc[nH+]cc1)c1cc[nH+]cc1
Title of publication	Color Change Effect in an Organic‒Inorganic Hybrid Material Based on a Porphyrin Diacid
Authors of publication	Wagner, Bettina; Dehnhardt, Natalie; Schmid, Martin; Klein, Benedikt P.; Ruppenthal, Lukas; Müller, Philipp; Zugermeier, Malte; Gottfried, J. Michael; Lippert, Sina; Halbich, Marc-Uwe; Rahimi-Iman, Arash; Heine, Johanna
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2016
a	18.6824 ± 0.001 Å
b	9.7571 ± 0.0005 Å
c	27.8985 ± 0.001 Å
α	90°
β	93.921 ± 0.002°
γ	90°
Cell volume	5073.6 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0525
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
188997 (current)	2016-12-08	cif/ Adding structures of 1544750 via cif-deposit CGI script.	1544750.cif