Crystallography Open Database

Information card for entry 4027199

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Structure parameters

Formula	C28 H15 N
Calculated formula	C28 H15 N
SMILES	[nH]1c2c3cc(cc2)c2ccccc2C#CC#Cc2ccccc2c2ccc1c3c2
Title of publication	Strained and Unstrained Macrocycles Composed of Carbazole and Butadiyne Units: Electronic State and Optical Properties
Authors of publication	Tomohito Ide; Sho Sakamoto; Daisuke Takeuchi; Kohtaro Osakada; Shigeru Machida
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4837 - 4841
a	7.149 ± 0.005 Å
b	9.428 ± 0.006 Å
c	14.029 ± 0.01 Å
α	78.84 ± 0.03°
β	78.62 ± 0.03°
γ	80.2 ± 0.03°
Cell volume	900.8 ± 1.1 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.825
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027199.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027199.cif
81267	2013-04-14	cif/ Adding structures of 4027199 via cif-deposit CGI script.	4027199.cif