Crystallography Open Database

Information card for entry 7059646

Preview

Coordinates	7059646.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	porphycene
Formula	C32 H38 N4
Calculated formula	C32 H38 N4
SMILES	n1c2c3[nH]c(C(=C(c4nc(=c5[nH]c(=C(C(=c1cc2)C)C)c(c5CC)CC)cc4)C)C)c(c3CC)CC
Title of publication	Chromatographically separable ruffled non-planar isomeric octaalkylporphycenes: consequences of unsymmetrical substitution upon structure and photophysical properties
Authors of publication	Pati, Narendra N.; Sahoo, Sameeta; Sahoo, Sipra S.; Banerjee, Dipanjan; Rao, S. Venugopal; Panda, Pradeepta K.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	23
Pages of publication	9616 - 9620
a	10.7208 ± 0.0005 Å
b	11.176 ± 0.0005 Å
c	11.7946 ± 0.0006 Å
α	109.612 ± 0.002°
β	98.619 ± 0.002°
γ	98.654 ± 0.002°
Cell volume	1285.22 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1867
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
257857 (current)	2020-10-06	cif/ Updating files of 7059645, 7059646 Original log message: Adding full bibliography for 7059645--7059646.cif.	7059646.cif
253962	2020-07-06	cif/ Updating files of 7059645, 7059646 Original log message: Adding full bibliography for 7059645--7059646.cif.	7059646.cif
252367	2020-05-27	cif/ Adding structures of 7059645, 7059646 via cif-deposit CGI script.	7059646.cif