Crystallography Open Database

Information card for entry 7122034

7122033 << 7122034 >> 7122035

Preview

Coordinates	7122034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H50 Cl5 F9 N12 O6 S16
Calculated formula	C87 H50 Cl5 F9 N12 O6 S16
Title of publication	Synthesis of fused-ring aza-dipyrromethenes from aromatic nitriles.
Authors of publication	Mckeown, George R.; Manion, Joseph G.; Lough, Alan J.; Seferos, Dwight S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	64
Pages of publication	8893 - 8896
a	10.819 ± 0.0008 Å
b	23.7852 ± 0.0016 Å
c	35.167 ± 0.002 Å
α	90°
β	93.979 ± 0.005°
γ	90°
Cell volume	9027.8 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1455
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1889
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228237 (current)	2019-11-17	cif/ Updating files of 7122034 Original log message: Adding full bibliography for 7122034.cif.	7122034.cif
209242	2018-07-25	cif/ Adding structures of 7122034 via cif-deposit CGI script.	7122034.cif