Crystallography Open Database

Information card for entry 7107177

Preview

Coordinates	7107177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H27 N O4
Calculated formula	C34 H27 N O4
SMILES	C12(c3ccc(cc3Oc3ccc4cc(ccc4c13)c1cccc(O)c1)N(CC)CC)OC(=O)c1ccccc21
Title of publication	Intrinsically thermochromic fluorans
Authors of publication	Farid Azizian; Amanda J. Field; B. Mark Heron; Colin Kilner
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	750
a	13.1397 ± 0.0013 Å
b	14.8298 ± 0.0014 Å
c	16.2973 ± 0.0015 Å
α	72.535 ± 0.005°
β	69.311 ± 0.005°
γ	68.257 ± 0.005°
Cell volume	2706.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0719
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7107177.html