Crystallography Open Database

Information card for entry 7242712

Preview

Coordinates	7242712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H27 Ir N3 O2
Calculated formula	C36 H26.5 Ir N3 O2
SMILES	[Ir]123(OC(=O)[C@@H]4[N]1=CCCC4)([n]1c(c4c2cccc4)ccc2ccccc12)[n]1c(c2c3cccc2)ccc2ccccc12
Title of publication	DCM self-trapping by the host deformation in flexible host–guest molecules
Authors of publication	Miao, Le-Ping; Qi, Qi; Han, Xiang-Bin; Zhang, Wen
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	23
Pages of publication	4136 - 4142
a	10.5542 ± 0.0002 Å
b	17.6038 ± 0.0004 Å
c	16.6076 ± 0.0003 Å
α	90°
β	91.163 ± 0.002°
γ	90°
Cell volume	3084.96 ± 0.11 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7242712.cif
267130	2021-07-05	cif/ Updating files of 7242699, 7242700, 7242701, 7242702, 7242703, 7242704, 7242705, 7242706, 7242707, 7242708, 7242709, 7242710, 7242711, 7242712 Original log message: Adding full bibliography for 7242699--7242712.cif.	7242712.cif
264507	2021-04-25	cif/ Adding structures of 7242699, 7242700, 7242701, 7242702, 7242703, 7242704, 7242705, 7242706, 7242707, 7242708, 7242709, 7242710, 7242711, 7242712 via cif-deposit CGI script.	7242712.cif