Crystallography Open Database

Information card for entry 1514747

Preview

Coordinates	1514747.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HP.BPE-m-dichlorobenzene
Chemical name	1-(2,4,6-Trihydroxyphenyl)heptan-1-one trans-1,2-bis(4-pyridyl)ethene 1,3-dichlorobenzene
Formula	C31 H32 Cl2 N2 O4
Calculated formula	C31 H32 Cl2 N2 O4
SMILES	Oc1cc(c(c(c1)O)C(=O)CCCCCC)O.c1cnccc1/C=C/c1ccncc1.c1c(cccc1Cl)Cl
Title of publication	From co-crystals to functional thin films: photolithography using [2+2] photodimerization
Authors of publication	Ghorai, Suman; Sumrak, Joseph C.; Hutchins, Kristin M.; Bučar, Dejan-Krešimir; Tivanski, Alexei V.; MacGillivray, Leonard R.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	11
Pages of publication	4304
a	8.3666 ± 0.0009 Å
b	10.8236 ± 0.0011 Å
c	17.2119 ± 0.0018 Å
α	84.42 ± 0.006°
β	79.713 ± 0.005°
γ	75.288 ± 0.006°
Cell volume	1481.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1585
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2737
Weighted residual factors for all reflections included in the refinement	0.3185
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
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.	1514747.cif
110242	2014-04-18	cif/ Adding structures of 1514747 via cif-deposit CGI script.	1514747.cif