Crystallography Open Database

Information card for entry 2204596

2204595 << 2204596 >> 2204597

Preview

No preview available: file is not found.

Coordinates	Coordinates are not available: file is not found.
Structure factors	2204596.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1,2-Bis(3,5-dimethylpyrazol-1-yl)-anti-[2.2]paracyclonaphthane
Formula	C34 H32 N4
Calculated formula	C34 H32 N4
SMILES	Cc1nn(c(c1)C)[C@@H]1[C@H](c2ccc(c3c2cccc3)CCc2ccc1c1ccccc21)n1nc(cc1C)C.Cc1nn(c(c1)C)[C@H]1[C@@H](c2ccc(c3c2cccc3)CCc2ccc1c1ccccc21)n1nc(cc1C)C
Title of publication	1,2-Bis(3,5-dimethylpyrazol-1-yl)-<i>anti</i>-[2.2]paracyclonaphthane
Authors of publication	Jun-Wen Wang; Hai-Bin Song; Feng-Bo Xu; Qing-Shan Li; Zheng-Zhi Zhang
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	o2047 - o2049
a	16.6732 ± 0.0018 Å
b	16.674 ± 0.002 Å
c	39.267 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	10917 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.