Crystallography Open Database

Information card for entry 8105398

Preview

Coordinates	8105398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 N2 O3 Si
Calculated formula	C27 H28 N2 O3 Si
SMILES	[Si](C#Cc1nc2ccc3c(C(=O)c4c(cccc4)C3=O)c2[nH]c1=O)(C(C)C)(C(C)C)C(C)C
Title of publication	Crystal structure of 3-[(triisopropylsilanyl)-ethynyl]-6a,12a-dihydro-1H-1,4-diaza-benzo[α]anthracene-2,7,12-trione, C27H28N2O3Si
Authors of publication	Zhu, Lei; Luo, Na; Chen, Jinyang; Zhang, Mingzhong; Zhao, Jingzhe; Miao, Shaobin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	5
Pages of publication	1129 - 1131
a	7.5098 ± 0.0004 Å
b	7.8881 ± 0.0004 Å
c	20.8904 ± 0.0014 Å
α	97.002 ± 0.005°
β	98.703 ± 0.005°
γ	95.739 ± 0.005°
Cell volume	1205.25 ± 0.12 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.161
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
275993 (current)	2022-06-13	cif/ Adding structures of 8105398 via cif-deposit CGI script.	8105398.cif