Crystallography Open Database

Information card for entry 7154687

Preview

Coordinates	7154687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H36 Br2 N4 O4
Calculated formula	C48 H36 Br2 N4 O4
SMILES	c1(ccc(cc1)Br)C1=c2ccc(=C(c3cc(OC)cc(OC)c3)c3nc(=C(c4[nH]c(C(=c5ccc1n5)c1ccc(cc1)Br)cc4)c1cc(OC)cc(OC)c1)cc3)[nH]2
Title of publication	Synthesis and investigation of singlet oxygen production efficiency of photosensitizers based on meso-phenyl-2,5-thienylene linked porphyrin oligomers and polymers.
Authors of publication	Khan, Rehan; Idris, Muazzam; Tuncel, Dönüs
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	42
Pages of publication	10496 - 10504
a	23.99 ± 0.03 Å
b	16.08 ± 0.03 Å
c	10.433 ± 0.015 Å
α	90°
β	102.51 ± 0.07°
γ	90°
Cell volume	3929 ± 11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1023
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2083
Weighted residual factors for all reflections included in the refinement	0.216
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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
171358 (current)	2015-12-09	cif/ Updating files of 7154686, 7154687 Original log message: Adding full bibliography for 7154686--7154687.cif.	7154687.cif
153911	2015-09-03	cif/ Adding structures of 7154686, 7154687 via cif-deposit CGI script.	7154687.cif