Crystallography Open Database

Information card for entry 7152233

Preview

Coordinates	7152233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65.07 H48.13 Cl0.14 O5
Calculated formula	C65 H48 Cl0.137 O5
Title of publication	Highly emissive hand-shaped π-conjugated alkynylpyrenes: Synthesis, structures, and photophysical properties.
Authors of publication	Hu, Jian-Yong; Ni, Xin-Long; Feng, Xing; Era, Masanao; Elsegood, Mark R. J.; Teat, Simon J.; Yamato, Takehiko
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	11
Pages of publication	2255 - 2262
a	10.0392 ± 0.0008 Å
b	15.7261 ± 0.0012 Å
c	16.0211 ± 0.0011 Å
α	81.667 ± 0.005°
β	82.511 ± 0.005°
γ	79.608 ± 0.006°
Cell volume	2447.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1876
Weighted residual factors for all reflections included in the refinement	0.2097
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180308 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/22.	7152233.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152233.cif
37729	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7152233 via cif-deposit CGI script.	7152233.cif