Crystallography Open Database

Information card for entry 4513654

Preview

Coordinates	4513654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H38 N4
Calculated formula	C60 H38 N4
SMILES	c12=C(c3ccc(C(=c4ccc(n4)C(=c4[nH]c(=C(c(n2)cc1)c1ccc2ccccc2c1)cc4)c1ccc2c(c1)cccc2)c1ccc2ccccc2c1)[nH]3)c1ccc2c(c1)cccc2
Title of publication	Water Dispersible and Biocompatible Porphyrin-Based Nanospheres for Biophotonics Applications: A Novel Surfactant and Polyelectrolyte-Based Fabrication Strategy for Modifying Hydrophobic Porphyrins.
Authors of publication	Sheng, Ning; Zong, Shenfei; Cao, Wei; Jiang, Jianzhuang; Wang, Zhuyuan; Cui, Yiping
Journal of publication	ACS applied materials & interfaces
Year of publication	2015
Journal volume	7
Journal issue	35
Pages of publication	19718 - 19725
a	14.3503 ± 0.0007 Å
b	9.2413 ± 0.0004 Å
c	20.0339 ± 0.0015 Å
α	90°
β	107.231 ± 0.006°
γ	90°
Cell volume	2537.6 ± 0.3 Å³
Cell temperature	150 ± 0.14 K
Ambient diffraction temperature	150 ± 0.14 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2081
Residual factor for significantly intense reflections	0.1498
Weighted residual factors for significantly intense reflections	0.3862
Weighted residual factors for all reflections included in the refinement	0.427
Goodness-of-fit parameter for all reflections included in the refinement	1.206
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
159574 (current)	2015-10-04	cif/ Adding structures of 4513654 via cif-deposit CGI script.	4513654.cif