Crystallography Open Database

Information card for entry 1570769

Preview

Coordinates	1570769.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	copper tetraisopropylporphyrin dichloromethane solvate
Formula	C130 H148 Cl4 Cu4 N16
Calculated formula	C130 H148 Cl4 Cu4 N16
Title of publication	Determining the key vibrations for spin relaxation in ruffled Cu(ii) porphyrins <i>via</i> resonance Raman spectroscopy.
Authors of publication	Kazmierczak, Nathanael P.; Lopez, Nathan E.; Luedecke, Kaitlin M.; Hadt, Ryan G.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	7
Pages of publication	2380 - 2390
a	10.8836 ± 0.0004 Å
b	10.8836 ± 0.0004 Å
c	47.541 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5631.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
290132 (current)	2024-03-04	cif/ Updating files of 1570769 Original log message: Adding full bibliography for 1570769.cif.	1570769.cif
289059	2024-01-13	cif/ Adding structures of 1570769 via cif-deposit CGI script.	1570769.cif