Crystallography Open Database

Information card for entry 7711204

Preview

Coordinates	7711204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H21 Cl N5 O3 Re
Calculated formula	C34 H21 Cl N5 O3 Re
SMILES	[Re]1(Cl)([n]2cccc3c4[nH]c(nc4c4ccc[n]1c4c23)c1ccc(N(c2ccccc2)c2ccccc2)cc1)(C#[O])(C#[O])C#[O]
Title of publication	A fundamental role of the solvent polarity and remote substitution of the 2-(4-R-phenyl)-1H-imidazo[4,5-f][1,10]phenanthroline framework in controlling the ground- and excited-state properties of Re(i) chromophores [ReCl(CO)3(R-C6H4-imphen)]
Authors of publication	Szłapa-Kula, Agata; Palion-Gazda, Joanna; Ledwon, Przemyslaw; Erfurt, Karol; Machura, Barbara
Journal of publication	Dalton Transactions
Year of publication	2022
a	9.2661 ± 0.0005 Å
b	10.977 ± 0.0005 Å
c	15.4545 ± 0.0006 Å
α	95.821 ± 0.004°
β	98.126 ± 0.004°
γ	107.294 ± 0.004°
Cell volume	1468.6 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation probe	x-ray
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
277725 (current)	2022-09-08	cif/ Adding structures of 7711204 via cif-deposit CGI script.	7711204.cif