Crystallography Open Database

Information card for entry 7042317

Preview

Coordinates	7042317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H30 Cl7 Ir N4 O4
Calculated formula	C41 H30 Cl7 Ir N4 O4
Title of publication	Vibrational circular dichroism and single crystal X-Ray diffraction analyses of [Ir(bzq)2(phen)](+) (bzq = benzo[h]quinoline; phen = 1,10-phenanthroline): absolute configuration and role of CH-π interaction in molecular packing.
Authors of publication	Takimoto, Kazuyoshi; Watanabe, Yutaka; Mori, Shigeki; Sato, Hisako
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	13
Pages of publication	4397 - 4402
a	13.3995 ± 0.00019 Å
b	20.0326 ± 0.0002 Å
c	16.0729 ± 0.0002 Å
α	90°
β	109.251 ± 0.002°
γ	90°
Cell volume	4073.15 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0261
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.0537
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
195082 (current)	2017-04-05	cif/ Updating files of 7042317, 7042318 Original log message: Adding full bibliography for 7042317--7042318.cif.	7042317.cif
193023	2017-03-04	cif/ Adding structures of 7042317, 7042318 via cif-deposit CGI script.	7042317.cif