Crystallography Open Database

Information card for entry 8105737

Preview

Coordinates	8105737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 I2 N2
Calculated formula	C22 H24 I2 N2
SMILES	c1(cc(cc2c1n(c1c2cc(cc1I)C(C)(C)C)CC#N)C(C)(C)C)I
Title of publication	The crystal structure of 2-(3,6-di-tert-butyl-1,8-diiodo-9H-carbazol-9-yl)acetonitrile, C22H24I2N2
Authors of publication	Tang, Lin-Li; Zeng, Fei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	513 - 515
a	21.069 ± 0.004 Å
b	8.7963 ± 0.0017 Å
c	23.757 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4402.9 ± 1.5 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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