Crystallography Open Database

Information card for entry 7120978

7120977 << 7120978 >> 7120979

Preview

Coordinates	7120978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H21 Cr N8
Calculated formula	C34 H21 Cr N8
SMILES	[Cr]123(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)CC
Title of publication	Phthalocyanine as a redox-active platform for organometallic chemistry.
Authors of publication	Zhou, Wen; Leznoff, Daniel B.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	15
Pages of publication	1829 - 1832
a	15.768 ± 0.002 Å
b	8.5743 ± 0.0013 Å
c	19.542 ± 0.003 Å
α	90°
β	93.19 ± 0.011°
γ	90°
Cell volume	2638 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0753
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.244
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
228435 (current)	2019-11-17	cif/ Updating files of 7120971, 7120972, 7120973, 7120974, 7120975, 7120976, 7120977, 7120978 Original log message: Adding full bibliography for 7120971--7120978.cif.	7120978.cif
204171	2017-12-12	cif/ Adding structures of 7120971, 7120972, 7120973, 7120974, 7120975, 7120976, 7120977, 7120978 via cif-deposit CGI script.	7120978.cif