Crystallography Open Database

Information card for entry 4124285

Preview

Coordinates	4124285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H11 F20 N4 O4 Pt
Calculated formula	C45 H11 F20 N4 O4 Pt
Title of publication	Fine-Tuning of β-Substitution to Modulate the Lowest Triplet Excited States: A Bioinspired Approach to Design Phosphorescent Metalloporphyrinoids.
Authors of publication	Ke, Xian-Sheng; Zhao, Hongmei; Zou, Xiaoran; Ning, Yingying; Cheng, Xin; Su, Hongmei; Zhang, Jun-Long
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150817162021003
a	21.2698 ± 0.0009 Å
b	9.5532 ± 0.0003 Å
c	24.2485 ± 0.0012 Å
α	90°
β	113.778 ± 0.006°
γ	90°
Cell volume	4508.9 ± 0.4 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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